Molecule SMILES: OCC12CC1C(C2)C=O
Rotational constants A, B, C (GHz): 3.85372, 0.89445, 0.82251
Dipole moment mu (Debye): 2.9073
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1410.4731
Zero-point vibrational energy (Hartree): 0.158127
Internal energy at 0 K (Hartree): -422.998877
Internal energy at 298.15 K (Hartree): -422.989912
Enthalpy at 298.15 K (Hartree): -422.988968
Free energy at 298.15 K (Hartree): -423.033288
Heat capacity at 298.15 K (cal/mol K): 32.996
Atomization energy at 0 K (kcal/mol): -1844.6160437651
Atomization energy at 298.15 K (kcal/mol): -1855.877320279
Atomization enthalpy at 298.15 K (kcal/mol): -1866.546228297
Atomization free energy at 298.15 K (kcal/mol): -1716.6983341151