Molecule SMILES: OC1CC=CC2CCC12
Rotational constants A, B, C (GHz): 2.37066, 1.71873, 1.1822
Dipole moment mu (Debye): 1.1398
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1103.4467
Zero-point vibrational energy (Hartree): 0.185002
Internal energy at 0 K (Hartree): -387.093904
Internal energy at 298.15 K (Hartree): -387.085911
Enthalpy at 298.15 K (Hartree): -387.084966
Free energy at 298.15 K (Hartree): -387.126141
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -2040.5795743571
Atomization energy at 298.15 K (kcal/mol): -2054.228522616
Atomization enthalpy at 298.15 K (kcal/mol): -2066.082795135
Atomization free energy at 298.15 K (kcal/mol): -1898.182722041