Molecule SMILES: CCC1C(=O)C2OC12C
Rotational constants A, B, C (GHz): 2.3202, 1.43477, 1.05045
Dipole moment mu (Debye): 3.1288
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1212.1364
Zero-point vibrational energy (Hartree): 0.156645
Internal energy at 0 K (Hartree): -423.014036
Internal energy at 298.15 K (Hartree): -423.004753
Enthalpy at 298.15 K (Hartree): -423.003809
Free energy at 298.15 K (Hartree): -423.048243
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1854.128452696
Atomization energy at 298.15 K (kcal/mol): -1865.190181348
Atomization enthalpy at 298.15 K (kcal/mol): -1875.859089366
Atomization free energy at 298.15 K (kcal/mol): -1726.08273121