Molecule SMILES: OC1CC2CCC=C2C1
Rotational constants A, B, C (GHz): 3.86106, 1.14096, 0.94862
Dipole moment mu (Debye): 1.3363
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1273.0555
Zero-point vibrational energy (Hartree): 0.184848
Internal energy at 0 K (Hartree): -387.11443
Internal energy at 298.15 K (Hartree): -387.106352
Enthalpy at 298.15 K (Hartree): -387.105408
Free energy at 298.15 K (Hartree): -387.147096
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -2053.4598240911
Atomization energy at 298.15 K (kcal/mol): -2067.055434085
Atomization enthalpy at 298.15 K (kcal/mol): -2078.910334113
Atomization free energy at 298.15 K (kcal/mol): -1911.332173136