Molecule SMILES: O=C1CCC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.54547, 1.64094, 1.29731
Dipole moment mu (Debye): 2.9216
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1061.1366
Zero-point vibrational energy (Hartree): 0.18551
Internal energy at 0 K (Hartree): -387.115008
Internal energy at 298.15 K (Hartree): -387.107378
Enthalpy at 298.15 K (Hartree): -387.106433
Free energy at 298.15 K (Hartree): -387.146979
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -2053.822524293
Atomization energy at 298.15 K (kcal/mol): -2067.6992583191
Atomization enthalpy at 298.15 K (kcal/mol): -2079.553530838
Atomization free energy at 298.15 K (kcal/mol): -1911.2587545831