Molecule SMILES: CC(=O)C1(CC1)CCO
Rotational constants A, B, C (GHz): 2.30207, 1.11526, 0.87252
Dipole moment mu (Debye): 2.0771
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1394.9734
Zero-point vibrational energy (Hartree): 0.180106
Internal energy at 0 K (Hartree): -424.231433
Internal energy at 298.15 K (Hartree): -424.221166
Enthalpy at 298.15 K (Hartree): -424.220221
Free energy at 298.15 K (Hartree): -424.267209
Heat capacity at 298.15 K (cal/mol K): 37.321
Atomization energy at 0 K (kcal/mol): -1990.2044068551
Atomization energy at 298.15 K (kcal/mol): -2002.4257721391
Atomization enthalpy at 298.15 K (kcal/mol): -2014.280044658
Atomization free energy at 298.15 K (kcal/mol): -1849.7722852181