Molecule SMILES: O=C1C2C3CC1OCC23
Rotational constants A, B, C (GHz): 2.53056, 1.92123, 1.73498
Dipole moment mu (Debye): 3.8133
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 880.7707
Zero-point vibrational energy (Hartree): 0.139122
Internal energy at 0 K (Hartree): -421.845035
Internal energy at 298.15 K (Hartree): -421.838443
Enthalpy at 298.15 K (Hartree): -421.837498
Free energy at 298.15 K (Hartree): -421.875976
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1748.4214241011
Atomization energy at 298.15 K (kcal/mol): -1759.394673984
Atomization enthalpy at 298.15 K (kcal/mol): -1768.876962483
Atomization free energy at 298.15 K (kcal/mol): -1631.697219993