Molecule SMILES: OC1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.72818, 1.79779, 1.55937
Dipole moment mu (Debye): 1.3839
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 898.5089
Zero-point vibrational energy (Hartree): 0.180358
Internal energy at 0 K (Hartree): -349.002057
Internal energy at 298.15 K (Hartree): -348.995111
Enthalpy at 298.15 K (Hartree): -348.994166
Free energy at 298.15 K (Hartree): -349.032804
Heat capacity at 298.15 K (cal/mol K): 28.672
Atomization energy at 0 K (kcal/mol): -1886.792806182
Atomization energy at 298.15 K (kcal/mol): -1900.2095761111
Atomization enthalpy at 298.15 K (kcal/mol): -1911.471480134
Atomization free energy at 298.15 K (kcal/mol): -1752.588083861