Molecule SMILES: CC([NH+]=C(C)N)C([O-])=O
Rotational constants A, B, C (GHz): 2.99565, 0.97526, 0.81423
Dipole moment mu (Debye): 7.2138
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1434.5452
Zero-point vibrational energy (Hartree): 0.157512
Internal energy at 0 K (Hartree): -456.402162
Internal energy at 298.15 K (Hartree): -456.391922
Enthalpy at 298.15 K (Hartree): -456.390978
Free energy at 298.15 K (Hartree): -456.437719
Heat capacity at 298.15 K (cal/mol K): 36.78
Atomization energy at 0 K (kcal/mol): -1800.130048228
Atomization energy at 298.15 K (kcal/mol): -1810.5899957491
Atomization enthalpy at 298.15 K (kcal/mol): -1821.2589037671
Atomization free energy at 298.15 K (kcal/mol): -1672.315250054