Molecule SMILES: CCC1CC(=O)CO1
Rotational constants A, B, C (GHz): 4.3149, 1.33615, 1.21566
Dipole moment mu (Debye): 2.0038
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1049.3446
Zero-point vibrational energy (Hartree): 0.153157
Internal energy at 0 K (Hartree): -384.969555
Internal energy at 298.15 K (Hartree): -384.961465
Enthalpy at 298.15 K (Hartree): -384.96052
Free energy at 298.15 K (Hartree): -385.002468
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1730.0642758151
Atomization energy at 298.15 K (kcal/mol): -1740.985442451
Atomization enthalpy at 298.15 K (kcal/mol): -1751.061354464
Atomization free energy at 298.15 K (kcal/mol): -1610.3336760881