Molecule SMILES: OC1C2CC1C2=O
Rotational constants A, B, C (GHz): 6.40173, 2.17479, 2.04446
Dipole moment mu (Debye): 2.8713
Isotropic polarizability alpha (Bohr^3): 54
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 643.087
Zero-point vibrational energy (Hartree): 0.102194
Internal energy at 0 K (Hartree): -344.409533
Internal energy at 298.15 K (Hartree): -344.403693
Enthalpy at 298.15 K (Hartree): -344.402749
Free energy at 298.15 K (Hartree): -344.438937
Heat capacity at 298.15 K (cal/mol K): 22.467
Atomization energy at 0 K (kcal/mol): -1283.1787213931
Atomization energy at 298.15 K (kcal/mol): -1291.06839205
Atomization enthalpy at 298.15 K (kcal/mol): -1298.1805790559
Atomization free energy at 298.15 K (kcal/mol): -1197.1152345341