Molecule SMILES: CC1CC=C(C)NC1=O
Rotational constants A, B, C (GHz): 2.89528, 1.31324, 0.93809
Dipole moment mu (Debye): 3.1081
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1277.8496
Zero-point vibrational energy (Hartree): 0.17144
Internal energy at 0 K (Hartree): -403.218148
Internal energy at 298.15 K (Hartree): -403.209075
Enthalpy at 298.15 K (Hartree): -403.208131
Free energy at 298.15 K (Hartree): -403.251717
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -1969.9396312091
Atomization energy at 298.15 K (kcal/mol): -1982.0216894951
Atomization enthalpy at 298.15 K (kcal/mol): -1993.283593518
Atomization free energy at 298.15 K (kcal/mol): -1834.7559948481