Molecule SMILES: O=CC12CC3OC1CC23
Rotational constants A, B, C (GHz): 3.20921, 1.65809, 1.40893
Dipole moment mu (Debye): 2.5055
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 939.4892
Zero-point vibrational energy (Hartree): 0.136918
Internal energy at 0 K (Hartree): -421.789915
Internal energy at 298.15 K (Hartree): -421.783036
Enthalpy at 298.15 K (Hartree): -421.782092
Free energy at 298.15 K (Hartree): -421.821384
Heat capacity at 298.15 K (cal/mol K): 27.319
Atomization energy at 0 K (kcal/mol): -1713.8331280211
Atomization energy at 298.15 K (kcal/mol): -1724.6262828211
Atomization enthalpy at 298.15 K (kcal/mol): -1734.109198829
Atomization free energy at 298.15 K (kcal/mol): -1597.440248665