Molecule SMILES: OC1C=CCC2CC1C2
Rotational constants A, B, C (GHz): 2.46198, 1.69433, 1.26581
Dipole moment mu (Debye): 1.8378
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1071.315
Zero-point vibrational energy (Hartree): 0.185288
Internal energy at 0 K (Hartree): -387.08948
Internal energy at 298.15 K (Hartree): -387.081663
Enthalpy at 298.15 K (Hartree): -387.080719
Free energy at 298.15 K (Hartree): -387.12133
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -2037.803474541
Atomization energy at 298.15 K (kcal/mol): -2051.5628643841
Atomization enthalpy at 298.15 K (kcal/mol): -2063.417764412
Atomization free energy at 298.15 K (kcal/mol): -1895.163776242