Molecule SMILES: OC1CC(CC=O)C1
Rotational constants A, B, C (GHz): 6.69844, 0.88086, 0.83184
Dipole moment mu (Debye): 3.1034
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1341.1298
Zero-point vibrational energy (Hartree): 0.152215
Internal energy at 0 K (Hartree): -384.935004
Internal energy at 298.15 K (Hartree): -384.926417
Enthalpy at 298.15 K (Hartree): -384.925473
Free energy at 298.15 K (Hartree): -384.969144
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1708.383212356
Atomization energy at 298.15 K (kcal/mol): -1718.992507019
Atomization enthalpy at 298.15 K (kcal/mol): -1729.069046541
Atomization free energy at 298.15 K (kcal/mol): -1589.422566172