Molecule SMILES: O=CC12C3C1C1C3CC21
Rotational constants A, B, C (GHz): 3.50726, 1.56766, 1.36622
Dipole moment mu (Debye): 3.4112
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 960.6003
Zero-point vibrational energy (Hartree): 0.137026
Internal energy at 0 K (Hartree): -384.62985
Internal energy at 298.15 K (Hartree): -384.623225
Enthalpy at 298.15 K (Hartree): -384.622281
Free energy at 298.15 K (Hartree): -384.660954
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1750.066752699
Atomization energy at 298.15 K (kcal/mol): -1761.0199222941
Atomization enthalpy at 298.15 K (kcal/mol): -1770.502838302
Atomization free energy at 298.15 K (kcal/mol): -1633.70085623