Molecule SMILES: OCCC1C2CC1C2=O
Rotational constants A, B, C (GHz): 4.6557, 0.79273, 0.76132
Dipole moment mu (Debye): 2.751
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1505.7886
Zero-point vibrational energy (Hartree): 0.158973
Internal energy at 0 K (Hartree): -422.980564
Internal energy at 298.15 K (Hartree): -422.971835
Enthalpy at 298.15 K (Hartree): -422.970891
Free energy at 298.15 K (Hartree): -423.014853
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1833.1244714481
Atomization energy at 298.15 K (kcal/mol): -1844.5338400861
Atomization enthalpy at 298.15 K (kcal/mol): -1855.202748104
Atomization free energy at 298.15 K (kcal/mol): -1705.1302057001