Molecule SMILES: CC1CC2(C)C1NC2=O
Rotational constants A, B, C (GHz): 2.43973, 1.52617, 1.21665
Dipole moment mu (Debye): 3.6429
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1123.8996
Zero-point vibrational energy (Hartree): 0.170828
Internal energy at 0 K (Hartree): -403.16965
Internal energy at 298.15 K (Hartree): -403.160784
Enthalpy at 298.15 K (Hartree): -403.15984
Free energy at 298.15 K (Hartree): -403.202883
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1939.5066997271
Atomization energy at 298.15 K (kcal/mol): -1951.7186523761
Atomization enthalpy at 298.15 K (kcal/mol): -1962.980556399
Atomization free energy at 298.15 K (kcal/mol): -1804.1122203421