Molecule SMILES: OC1CCC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.24513, 1.52147, 1.0725
Dipole moment mu (Debye): 5.4625
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1130.2541
Zero-point vibrational energy (Hartree): 0.134396
Internal energy at 0 K (Hartree): -458.997614
Internal energy at 298.15 K (Hartree): -458.988831
Enthalpy at 298.15 K (Hartree): -458.987887
Free energy at 298.15 K (Hartree): -459.032049
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1707.4902670491
Atomization energy at 298.15 K (kcal/mol): -1717.088017204
Atomization enthalpy at 298.15 K (kcal/mol): -1726.570933212
Atomization free energy at 298.15 K (kcal/mol): -1592.702555715