Molecule SMILES: CC(=O)OC1CCC1O
Rotational constants A, B, C (GHz): 2.90402, 1.09889, 0.92052
Dipole moment mu (Debye): 1.486
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1321.4395
Zero-point vibrational energy (Hartree): 0.157408
Internal energy at 0 K (Hartree): -460.188516
Internal energy at 298.15 K (Hartree): -460.178962
Enthalpy at 298.15 K (Hartree): -460.178017
Free energy at 298.15 K (Hartree): -460.224153
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1826.9403702531
Atomization energy at 298.15 K (kcal/mol): -1837.8314164571
Atomization enthalpy at 298.15 K (kcal/mol): -1848.499696966
Atomization free energy at 298.15 K (kcal/mol): -1699.535962965