Molecule SMILES: CC1C2C3C1C2C31CO1
Rotational constants A, B, C (GHz): 5.31565, 1.08809, 1.08325
Dipole moment mu (Debye): 1.9137
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1188.0846
Zero-point vibrational energy (Hartree): 0.159059
Internal energy at 0 K (Hartree): -385.78962
Internal energy at 298.15 K (Hartree): -385.782162
Enthalpy at 298.15 K (Hartree): -385.781218
Free energy at 298.15 K (Hartree): -385.821261
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1849.9812457151
Atomization energy at 298.15 K (kcal/mol): -1862.1888058011
Atomization enthalpy at 298.15 K (kcal/mol): -1872.857713819
Atomization free energy at 298.15 K (kcal/mol): -1720.5813598071