Molecule SMILES: CC1CC(OC=O)C1C
Rotational constants A, B, C (GHz): 3.93796, 0.84729, 0.7641
Dipole moment mu (Debye): 4.0753
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1535.2342
Zero-point vibrational energy (Hartree): 0.18085
Internal energy at 0 K (Hartree): -424.247983
Internal energy at 298.15 K (Hartree): -424.238174
Enthalpy at 298.15 K (Hartree): -424.237229
Free energy at 298.15 K (Hartree): -424.283439
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -2000.589680805
Atomization energy at 298.15 K (kcal/mol): -2013.0984452111
Atomization enthalpy at 298.15 K (kcal/mol): -2024.9527177301
Atomization free energy at 298.15 K (kcal/mol): -1859.956756288