Molecule SMILES: CC1C(=O)CC11CN1
Rotational constants A, B, C (GHz): 3.45746, 1.75022, 1.32593
Dipole moment mu (Debye): 2.4809
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 940.8477
Zero-point vibrational energy (Hartree): 0.141082
Internal energy at 0 K (Hartree): -363.843376
Internal energy at 298.15 K (Hartree): -363.835499
Enthalpy at 298.15 K (Hartree): -363.834555
Free energy at 298.15 K (Hartree): -363.87576
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1638.957499123
Atomization energy at 298.15 K (kcal/mol): -1649.123772432
Atomization enthalpy at 298.15 K (kcal/mol): -1658.607315949
Atomization free energy at 298.15 K (kcal/mol): -1525.528344774