Molecule SMILES: OC1C2CC1C(=O)C2=O
Rotational constants A, B, C (GHz): 2.86699, 1.50607, 1.22883
Dipole moment mu (Debye): 4.3335
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1004.5303
Zero-point vibrational energy (Hartree): 0.112829
Internal energy at 0 K (Hartree): -457.763088
Internal energy at 298.15 K (Hartree): -457.755712
Enthalpy at 298.15 K (Hartree): -457.754768
Free energy at 298.15 K (Hartree): -457.794857
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1560.6657112291
Atomization energy at 298.15 K (kcal/mol): -1569.369261059
Atomization enthalpy at 298.15 K (kcal/mol): -1577.666185057
Atomization free energy at 298.15 K (kcal/mol): -1457.5760226731