Molecule SMILES: OC1CC=CC2CC2C1
Rotational constants A, B, C (GHz): 2.7318, 1.43292, 1.0951
Dipole moment mu (Debye): 1.4466
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1159.6685
Zero-point vibrational energy (Hartree): 0.184601
Internal energy at 0 K (Hartree): -387.084185
Internal energy at 298.15 K (Hartree): -387.076026
Enthalpy at 298.15 K (Hartree): -387.075082
Free energy at 298.15 K (Hartree): -387.116497
Heat capacity at 298.15 K (cal/mol K): 33.1
Atomization energy at 0 K (kcal/mol): -2034.480814386
Atomization energy at 298.15 K (kcal/mol): -2048.0255961511
Atomization enthalpy at 298.15 K (kcal/mol): -2059.880496179
Atomization free energy at 298.15 K (kcal/mol): -1892.1310252451