Molecule SMILES: CC1=CCNC(=O)C1
Rotational constants A, B, C (GHz): 3.44607, 1.75178, 1.18665
Dipole moment mu (Debye): 3.6804
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 998.1823
Zero-point vibrational energy (Hartree): 0.143459
Internal energy at 0 K (Hartree): -363.920051
Internal energy at 298.15 K (Hartree): -363.912283
Enthalpy at 298.15 K (Hartree): -363.911339
Free energy at 298.15 K (Hartree): -363.952478
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1687.071751698
Atomization energy at 298.15 K (kcal/mol): -1697.306423488
Atomization enthalpy at 298.15 K (kcal/mol): -1706.789967005
Atomization free energy at 298.15 K (kcal/mol): -1573.669580236