Molecule SMILES: OC1C2CC1(C=O)C2=O
Rotational constants A, B, C (GHz): 1.99839, 1.7499, 1.17184
Dipole moment mu (Debye): 2.7487
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1049.5299
Zero-point vibrational energy (Hartree): 0.1107
Internal energy at 0 K (Hartree): -457.723424
Internal energy at 298.15 K (Hartree): -457.715227
Enthalpy at 298.15 K (Hartree): -457.714283
Free energy at 298.15 K (Hartree): -457.756562
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1535.7761942531
Atomization energy at 298.15 K (kcal/mol): -1543.9645591941
Atomization enthalpy at 298.15 K (kcal/mol): -1552.261483192
Atomization free energy at 298.15 K (kcal/mol): -1433.545565518