Molecule SMILES: OC1C2C3CC3C2C1=O
Rotational constants A, B, C (GHz): 2.49623, 1.7951, 1.45854
Dipole moment mu (Debye): 1.8814
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 949.4976
Zero-point vibrational energy (Hartree): 0.135544
Internal energy at 0 K (Hartree): -421.776345
Internal energy at 298.15 K (Hartree): -421.768656
Enthalpy at 298.15 K (Hartree): -421.767712
Free energy at 298.15 K (Hartree): -421.808516
Heat capacity at 298.15 K (cal/mol K): 29.764
Atomization energy at 0 K (kcal/mol): -1705.3178308911
Atomization energy at 298.15 K (kcal/mol): -1715.6027034011
Atomization enthalpy at 298.15 K (kcal/mol): -1725.085619409
Atomization free energy at 298.15 K (kcal/mol): -1589.365462853