Molecule SMILES: OC1CC=CC1OC=O
Rotational constants A, B, C (GHz): 3.02707, 1.17571, 0.94098
Dipole moment mu (Debye): 3.8425
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1230.9108
Zero-point vibrational energy (Hartree): 0.135554
Internal energy at 0 K (Hartree): -458.990074
Internal energy at 298.15 K (Hartree): -458.98158
Enthalpy at 298.15 K (Hartree): -458.980636
Free energy at 298.15 K (Hartree): -459.024562
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1702.7588491891
Atomization energy at 298.15 K (kcal/mol): -1712.537949445
Atomization enthalpy at 298.15 K (kcal/mol): -1722.020865453
Atomization free energy at 298.15 K (kcal/mol): -1588.004395832