Molecule SMILES: CC1=CC=C(CCC1)C
Rotational constants A, B, C (GHz): 3.05331, 1.12331, 0.85705
Dipole moment mu (Debye): 0.7174
Isotropic polarizability alpha (Bohr^3): 100.47
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1436.0281
Zero-point vibrational energy (Hartree): 0.206582
Internal energy at 0 K (Hartree): -351.189123
Internal energy at 298.15 K (Hartree): -351.179678
Enthalpy at 298.15 K (Hartree): -351.178734
Free energy at 298.15 K (Hartree): -351.223839
Heat capacity at 298.15 K (cal/mol K): 36.148
Atomization energy at 0 K (kcal/mol): -2236.663586677
Atomization energy at 298.15 K (kcal/mol): -2251.1791248651
Atomization enthalpy at 298.15 K (kcal/mol): -2264.220016903
Atomization free energy at 298.15 K (kcal/mol): -2082.7073910721