Molecule SMILES: O=C1CC2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.69861, 1.52856, 1.25771
Dipole moment mu (Debye): 3.6143
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 992.1597
Zero-point vibrational energy (Hartree): 0.137164
Internal energy at 0 K (Hartree): -384.637211
Internal energy at 298.15 K (Hartree): -384.630399
Enthalpy at 298.15 K (Hartree): -384.629455
Free energy at 298.15 K (Hartree): -384.668366
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1754.685846448
Atomization energy at 298.15 K (kcal/mol): -1765.52167186
Atomization enthalpy at 298.15 K (kcal/mol): -1775.004587868
Atomization free energy at 298.15 K (kcal/mol): -1638.3519529381