Molecule SMILES: OC1CC2(CCC2)C=C1
Rotational constants A, B, C (GHz): 3.59957, 1.11199, 1.06109
Dipole moment mu (Debye): 1.7824
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1237.7592
Zero-point vibrational energy (Hartree): 0.183716
Internal energy at 0 K (Hartree): -387.088635
Internal energy at 298.15 K (Hartree): -387.080223
Enthalpy at 298.15 K (Hartree): -387.079279
Free energy at 298.15 K (Hartree): -387.121913
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -2037.2732294361
Atomization energy at 298.15 K (kcal/mol): -2050.6592514241
Atomization enthalpy at 298.15 K (kcal/mol): -2062.514151452
Atomization free energy at 298.15 K (kcal/mol): -1895.529613989