Molecule SMILES: CC1CC(CC1O)C=O
Rotational constants A, B, C (GHz): 3.13588, 0.99847, 0.85609
Dipole moment mu (Debye): 2.4553
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1386.3894
Zero-point vibrational energy (Hartree): 0.181822
Internal energy at 0 K (Hartree): -424.250095
Internal energy at 298.15 K (Hartree): -424.240545
Enthalpy at 298.15 K (Hartree): -424.239601
Free energy at 298.15 K (Hartree): -424.284999
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -2001.9149798131
Atomization energy at 298.15 K (kcal/mol): -2014.5862690501
Atomization enthalpy at 298.15 K (kcal/mol): -2026.441169078
Atomization free energy at 298.15 K (kcal/mol): -1860.9356703281