Molecule SMILES: CC1(C[NH+]=CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.54249, 1.45136, 1.37954
Dipole moment mu (Debye): 5.3475
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1026.4729
Zero-point vibrational energy (Hartree): 0.137039
Internal energy at 0 K (Hartree): -455.200248
Internal energy at 298.15 K (Hartree): -455.191899
Enthalpy at 298.15 K (Hartree): -455.190954
Free energy at 298.15 K (Hartree): -455.233373
Heat capacity at 298.15 K (cal/mol K): 31.108
Atomization energy at 0 K (kcal/mol): -1673.769815916
Atomization energy at 298.15 K (kcal/mol): -1683.639277468
Atomization enthalpy at 298.15 K (kcal/mol): -1693.121565967
Atomization free energy at 298.15 K (kcal/mol): -1557.799877626