Molecule SMILES: CC1CC(C)C(=O)CO1
Rotational constants A, B, C (GHz): 2.67297, 1.2967, 0.93101
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1297.7058
Zero-point vibrational energy (Hartree): 0.181728
Internal energy at 0 K (Hartree): -424.262344
Internal energy at 298.15 K (Hartree): -424.253041
Enthalpy at 298.15 K (Hartree): -424.252097
Free energy at 298.15 K (Hartree): -424.296331
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -2009.6013375541
Atomization energy at 298.15 K (kcal/mol): -2022.4276215141
Atomization enthalpy at 298.15 K (kcal/mol): -2034.282521542
Atomization free energy at 298.15 K (kcal/mol): -1868.0466023161