Molecule SMILES: OC12C=CC3CC1CC23
Rotational constants A, B, C (GHz): 2.55679, 2.24218, 1.6028
Dipole moment mu (Debye): 1.4355
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 893.3989
Zero-point vibrational energy (Hartree): 0.162105
Internal energy at 0 K (Hartree): -385.875797
Internal energy at 298.15 K (Hartree): -385.869095
Enthalpy at 298.15 K (Hartree): -385.868151
Free energy at 298.15 K (Hartree): -385.906225
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1904.058088808
Atomization energy at 298.15 K (kcal/mol): -1916.740045698
Atomization enthalpy at 298.15 K (kcal/mol): -1927.408953716
Atomization free energy at 298.15 K (kcal/mol): -1773.897034483