Molecule SMILES: OC1CCC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.20028, 1.45179, 1.2873
Dipole moment mu (Debye): 1.7337
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1071.1403
Zero-point vibrational energy (Hartree): 0.133494
Internal energy at 0 K (Hartree): -458.964849
Internal energy at 298.15 K (Hartree): -458.955831
Enthalpy at 298.15 K (Hartree): -458.954887
Free energy at 298.15 K (Hartree): -458.999358
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1686.9299346641
Atomization energy at 298.15 K (kcal/mol): -1696.380220204
Atomization enthalpy at 298.15 K (kcal/mol): -1705.863136212
Atomization free energy at 298.15 K (kcal/mol): -1572.188658996