Molecule SMILES: CC12OC3(C=O)C1CC23
Rotational constants A, B, C (GHz): 3.37248, 1.40728, 1.13666
Dipole moment mu (Debye): 4.4126
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1083.2106
Zero-point vibrational energy (Hartree): 0.133656
Internal energy at 0 K (Hartree): -421.746419
Internal energy at 298.15 K (Hartree): -421.738457
Enthalpy at 298.15 K (Hartree): -421.737513
Free energy at 298.15 K (Hartree): -421.778873
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1686.5389965571
Atomization energy at 298.15 K (kcal/mol): -1696.6525591101
Atomization enthalpy at 298.15 K (kcal/mol): -1706.135475118
Atomization free energy at 298.15 K (kcal/mol): -1570.764213566