Molecule SMILES: OC1C2OCC12CC=O
Rotational constants A, B, C (GHz): 3.16071, 1.03918, 0.94495
Dipole moment mu (Debye): 2.1626
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1259.6618
Zero-point vibrational energy (Hartree): 0.133866
Internal energy at 0 K (Hartree): -458.913331
Internal energy at 298.15 K (Hartree): -458.904696
Enthalpy at 298.15 K (Hartree): -458.903752
Free energy at 298.15 K (Hartree): -458.9477
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1654.6019260021
Atomization energy at 298.15 K (kcal/mol): -1664.292547489
Atomization enthalpy at 298.15 K (kcal/mol): -1673.775463497
Atomization free energy at 298.15 K (kcal/mol): -1539.772799074