Molecule SMILES: O=CC12CC3CC1OC23
Rotational constants A, B, C (GHz): 3.17335, 1.62864, 1.39688
Dipole moment mu (Debye): 3.5495
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 953.0287
Zero-point vibrational energy (Hartree): 0.137122
Internal energy at 0 K (Hartree): -421.789995
Internal energy at 298.15 K (Hartree): -421.78318
Enthalpy at 298.15 K (Hartree): -421.782236
Free energy at 298.15 K (Hartree): -421.821378
Heat capacity at 298.15 K (cal/mol K): 27.166
Atomization energy at 0 K (kcal/mol): -1713.883328741
Atomization energy at 298.15 K (kcal/mol): -1724.7166441171
Atomization enthalpy at 298.15 K (kcal/mol): -1734.199560125
Atomization free energy at 298.15 K (kcal/mol): -1597.4364836111