Molecule SMILES: CC1C2C3C4C1C2C34C
Rotational constants A, B, C (GHz): 4.24295, 1.32204, 1.29559
Dipole moment mu (Debye): 0.2359
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0963
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1096.1668
Zero-point vibrational energy (Hartree): 0.183236
Internal energy at 0 K (Hartree): -349.893853
Internal energy at 298.15 K (Hartree): -349.886113
Enthalpy at 298.15 K (Hartree): -349.885169
Free energy at 298.15 K (Hartree): -349.925515
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -2051.721624161
Atomization energy at 298.15 K (kcal/mol): -2065.5299597061
Atomization enthalpy at 298.15 K (kcal/mol): -2077.384859734
Atomization free energy at 298.15 K (kcal/mol): -1909.2199778421