Molecule SMILES: CCC12CC1OCC2=O
Rotational constants A, B, C (GHz): 2.66361, 1.51296, 1.1111
Dipole moment mu (Debye): 2.0414
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1131.8843
Zero-point vibrational energy (Hartree): 0.158709
Internal energy at 0 K (Hartree): -423.036815
Internal energy at 298.15 K (Hartree): -423.02823
Enthalpy at 298.15 K (Hartree): -423.027286
Free energy at 298.15 K (Hartree): -423.070096
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1868.4224802071
Atomization energy at 298.15 K (kcal/mol): -1879.9222101411
Atomization enthalpy at 298.15 K (kcal/mol): -1890.591118159
Atomization free energy at 298.15 K (kcal/mol): -1739.795685387