Molecule SMILES: COC(=O)C1CCC1O
Rotational constants A, B, C (GHz): 3.08011, 1.13667, 0.97316
Dipole moment mu (Debye): 2.716
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1275.7622
Zero-point vibrational energy (Hartree): 0.15889
Internal energy at 0 K (Hartree): -460.186056
Internal energy at 298.15 K (Hartree): -460.176883
Enthalpy at 298.15 K (Hartree): -460.175939
Free energy at 298.15 K (Hartree): -460.220848
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1825.3966981131
Atomization energy at 298.15 K (kcal/mol): -1836.526825246
Atomization enthalpy at 298.15 K (kcal/mol): -1847.195733264
Atomization free energy at 298.15 K (kcal/mol): -1697.46204572