Molecule SMILES: O=C1CC2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.29078, 1.71834, 1.37673
Dipole moment mu (Debye): 3.36
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 942.7507
Zero-point vibrational energy (Hartree): 0.138268
Internal energy at 0 K (Hartree): -384.668505
Internal energy at 298.15 K (Hartree): -384.661949
Enthalpy at 298.15 K (Hartree): -384.661005
Free energy at 298.15 K (Hartree): -384.699305
Heat capacity at 298.15 K (cal/mol K): 26.929
Atomization energy at 0 K (kcal/mol): -1774.323113094
Atomization energy at 298.15 K (kcal/mol): -1785.3195808101
Atomization enthalpy at 298.15 K (kcal/mol): -1794.802496818
Atomization free energy at 298.15 K (kcal/mol): -1657.7664538891