Molecule SMILES: CN(CC1CN1)C=O
Rotational constants A, B, C (GHz): 5.56738, 1.04377, 0.94136
Dipole moment mu (Debye): 3.8147
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1224.2692
Zero-point vibrational energy (Hartree): 0.154159
Internal energy at 0 K (Hartree): -381.112533
Internal energy at 298.15 K (Hartree): -381.103973
Enthalpy at 298.15 K (Hartree): -381.103029
Free energy at 298.15 K (Hartree): -381.146185
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1658.909147778
Atomization energy at 298.15 K (kcal/mol): -1669.534757675
Atomization enthalpy at 298.15 K (kcal/mol): -1679.611297197
Atomization free energy at 298.15 K (kcal/mol): -1539.282087036