Molecule SMILES: C1CC2CC=CC2C1
Rotational constants A, B, C (GHz): 3.38535, 2.16201, 1.65583
Dipole moment mu (Debye): 0.1489
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 861.7542
Zero-point vibrational energy (Hartree): 0.18112
Internal energy at 0 K (Hartree): -311.902658
Internal energy at 298.15 K (Hartree): -311.895969
Enthalpy at 298.15 K (Hartree): -311.895025
Free energy at 298.15 K (Hartree): -311.933656
Heat capacity at 298.15 K (cal/mol K): 27.163
Atomization energy at 0 K (kcal/mol): -1961.094891854
Atomization energy at 298.15 K (kcal/mol): -1974.673559105
Atomization enthalpy at 298.15 K (kcal/mol): -1985.936090637
Atomization free energy at 298.15 K (kcal/mol): -1827.303697964