Molecule SMILES: CC1(C)CN2CC2C1=O
Rotational constants A, B, C (GHz): 2.40011, 1.64997, 1.35103
Dipole moment mu (Debye): 2.1245
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1056.0466
Zero-point vibrational energy (Hartree): 0.170805
Internal energy at 0 K (Hartree): -403.15403
Internal energy at 298.15 K (Hartree): -403.145392
Enthalpy at 298.15 K (Hartree): -403.144448
Free energy at 298.15 K (Hartree): -403.186889
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1929.705009147
Atomization energy at 298.15 K (kcal/mol): -1942.0600338481
Atomization enthalpy at 298.15 K (kcal/mol): -1953.321937871
Atomization free energy at 298.15 K (kcal/mol): -1794.075841396