Molecule SMILES: COC1(C=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.15088, 1.89071, 1.22241
Dipole moment mu (Debye): 1.7667
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1065.6941
Zero-point vibrational energy (Hartree): 0.158062
Internal energy at 0 K (Hartree): -422.965378
Internal energy at 298.15 K (Hartree): -422.956853
Enthalpy at 298.15 K (Hartree): -422.955909
Free energy at 298.15 K (Hartree): -422.998728
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1823.595119774
Atomization energy at 298.15 K (kcal/mol): -1835.1325002481
Atomization enthalpy at 298.15 K (kcal/mol): -1845.801408266
Atomization free energy at 298.15 K (kcal/mol): -1695.0116230751