Molecule SMILES: O=C1CC2C3CC3C2C1
Rotational constants A, B, C (GHz): 3.13681, 1.4488, 1.38894
Dipole moment mu (Debye): 3.0129
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1014.2199
Zero-point vibrational energy (Hartree): 0.161008
Internal energy at 0 K (Hartree): -385.892026
Internal energy at 298.15 K (Hartree): -385.884844
Enthalpy at 298.15 K (Hartree): -385.8839
Free energy at 298.15 K (Hartree): -385.923795
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1914.241932369
Atomization energy at 298.15 K (kcal/mol): -1926.6226849391
Atomization enthalpy at 298.15 K (kcal/mol): -1937.291592957
Atomization free energy at 298.15 K (kcal/mol): -1784.922367613