Molecule SMILES: OCC1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.77933, 1.3688, 1.09293
Dipole moment mu (Debye): 3.5457
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1150.4347
Zero-point vibrational energy (Hartree): 0.159604
Internal energy at 0 K (Hartree): -423.011915
Internal energy at 298.15 K (Hartree): -423.003552
Enthalpy at 298.15 K (Hartree): -423.002608
Free energy at 298.15 K (Hartree): -423.045396
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1852.7975061071
Atomization energy at 298.15 K (kcal/mol): -1864.436543039
Atomization enthalpy at 298.15 K (kcal/mol): -1875.105451057
Atomization free energy at 298.15 K (kcal/mol): -1724.2962130871