Molecule SMILES: OC1CC2COC2C1=O
Rotational constants A, B, C (GHz): 2.94488, 1.51398, 1.13497
Dipole moment mu (Debye): 3.3999
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1060.828
Zero-point vibrational energy (Hartree): 0.136556
Internal energy at 0 K (Hartree): -458.957979
Internal energy at 298.15 K (Hartree): -458.950268
Enthalpy at 298.15 K (Hartree): -458.949324
Free energy at 298.15 K (Hartree): -458.990677
Heat capacity at 298.15 K (cal/mol K): 29.159
Atomization energy at 0 K (kcal/mol): -1682.6189478341
Atomization energy at 298.15 K (kcal/mol): -1692.8893876371
Atomization enthalpy at 298.15 K (kcal/mol): -1702.372303645
Atomization free energy at 298.15 K (kcal/mol): -1566.7412533671