Molecule SMILES: CC1CC1CNC(C)=O
Rotational constants A, B, C (GHz): 4.15042, 0.6889, 0.63082
Dipole moment mu (Debye): 3.5467
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1843.1054
Zero-point vibrational energy (Hartree): 0.192763
Internal energy at 0 K (Hartree): -404.377489
Internal energy at 298.15 K (Hartree): -404.36672
Enthalpy at 298.15 K (Hartree): -404.365776
Free energy at 298.15 K (Hartree): -404.41577
Heat capacity at 298.15 K (cal/mol K): 37.807
Atomization energy at 0 K (kcal/mol): -2069.5849228641
Atomization energy at 298.15 K (kcal/mol): -2082.379831374
Atomization enthalpy at 298.15 K (kcal/mol): -2094.827727407
Atomization free energy at 298.15 K (kcal/mol): -1923.9871471391