Molecule SMILES: CC(C)N(CC#N)C=O
Rotational constants A, B, C (GHz): 1.77886, 1.36379, 0.95532
Dipole moment mu (Debye): 4.3563
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1310.5026
Zero-point vibrational energy (Hartree): 0.157653
Internal energy at 0 K (Hartree): -419.245459
Internal energy at 298.15 K (Hartree): -419.235288
Enthalpy at 298.15 K (Hartree): -419.234343
Free energy at 298.15 K (Hartree): -419.281736
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1838.473358164
Atomization energy at 298.15 K (kcal/mol): -1848.9772313151
Atomization enthalpy at 298.15 K (kcal/mol): -1859.645511824
Atomization free energy at 298.15 K (kcal/mol): -1711.3663901421