Molecule SMILES: CC1(CN1)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.03853, 1.18232, 0.98508
Dipole moment mu (Debye): 2.3374
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1277.0354
Zero-point vibrational energy (Hartree): 0.170337
Internal energy at 0 K (Hartree): -403.134858
Internal energy at 298.15 K (Hartree): -403.125659
Enthalpy at 298.15 K (Hartree): -403.124714
Free energy at 298.15 K (Hartree): -403.169309
Heat capacity at 298.15 K (cal/mol K): 34.321
Atomization energy at 0 K (kcal/mol): -1917.674406599
Atomization energy at 298.15 K (kcal/mol): -1929.677398751
Atomization enthalpy at 298.15 K (kcal/mol): -1940.938675265
Atomization free energy at 298.15 K (kcal/mol): -1783.044233176