Molecule SMILES: COC(=O)CC1CCO1
Rotational constants A, B, C (GHz): 4.31048, 0.79712, 0.77992
Dipole moment mu (Debye): 2.2299
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1548.1931
Zero-point vibrational energy (Hartree): 0.157905
Internal energy at 0 K (Hartree): -460.176035
Internal energy at 298.15 K (Hartree): -460.166383
Enthalpy at 298.15 K (Hartree): -460.165439
Free energy at 298.15 K (Hartree): -460.21275
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1819.1084304241
Atomization energy at 298.15 K (kcal/mol): -1829.937980746
Atomization enthalpy at 298.15 K (kcal/mol): -1840.606888764
Atomization free energy at 298.15 K (kcal/mol): -1692.3804778381