Molecule SMILES: OC1(C=O)C2CC1OC2
Rotational constants A, B, C (GHz): 2.9817, 1.5648, 1.28943
Dipole moment mu (Debye): 1.8885
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 994.9211
Zero-point vibrational energy (Hartree): 0.136236
Internal energy at 0 K (Hartree): -458.939291
Internal energy at 298.15 K (Hartree): -458.931891
Enthalpy at 298.15 K (Hartree): -458.930946
Free energy at 298.15 K (Hartree): -458.970991
Heat capacity at 298.15 K (cal/mol K): 29.43
Atomization energy at 0 K (kcal/mol): -1670.8920596421
Atomization energy at 298.15 K (kcal/mol): -1681.3576547441
Atomization enthalpy at 298.15 K (kcal/mol): -1690.839943243
Atomization free energy at 298.15 K (kcal/mol): -1554.3881111931