Molecule SMILES: CCCC1CC(=O)C1O
Rotational constants A, B, C (GHz): 2.73474, 0.90566, 0.82232
Dipole moment mu (Debye): 2.2453
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1518.2977
Zero-point vibrational energy (Hartree): 0.180355
Internal energy at 0 K (Hartree): -424.236681
Internal energy at 298.15 K (Hartree): -424.226581
Enthalpy at 298.15 K (Hartree): -424.225637
Free energy at 298.15 K (Hartree): -424.272307
Heat capacity at 298.15 K (cal/mol K): 36.456
Atomization energy at 0 K (kcal/mol): -1993.497574087
Atomization energy at 298.15 K (kcal/mol): -2005.8237333741
Atomization enthalpy at 298.15 K (kcal/mol): -2017.678633402
Atomization free energy at 298.15 K (kcal/mol): -1852.9713261001