Molecule SMILES: CCC12OC1CC2O
Rotational constants A, B, C (GHz): 3.15452, 1.85565, 1.4504
Dipole moment mu (Debye): 1.8903
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 930.3804
Zero-point vibrational energy (Hartree): 0.152812
Internal energy at 0 K (Hartree): -384.908599
Internal energy at 298.15 K (Hartree): -384.900511
Enthalpy at 298.15 K (Hartree): -384.899567
Free energy at 298.15 K (Hartree): -384.941117
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1691.813837211
Atomization energy at 298.15 K (kcal/mol): -1702.736258865
Atomization enthalpy at 298.15 K (kcal/mol): -1712.812798387
Atomization free energy at 298.15 K (kcal/mol): -1571.835371429