Molecule SMILES: OCC1(C=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.69519, 1.51853, 1.15835
Dipole moment mu (Debye): 3.1952
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1093.5854
Zero-point vibrational energy (Hartree): 0.15979
Internal energy at 0 K (Hartree): -422.968619
Internal energy at 298.15 K (Hartree): -422.960506
Enthalpy at 298.15 K (Hartree): -422.959561
Free energy at 298.15 K (Hartree): -423.00167
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1825.628876443
Atomization energy at 298.15 K (kcal/mol): -1837.424790625
Atomization enthalpy at 298.15 K (kcal/mol): -1848.093071134
Atomization free energy at 298.15 K (kcal/mol): -1696.857754553