Molecule SMILES: CC12CCC1=CCC2
Rotational constants A, B, C (GHz): 3.0578, 2.19392, 1.67607
Dipole moment mu (Debye): 0.3925
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 878.8795
Zero-point vibrational energy (Hartree): 0.178442
Internal energy at 0 K (Hartree): -311.860632
Internal energy at 298.15 K (Hartree): -311.853262
Enthalpy at 298.15 K (Hartree): -311.852318
Free energy at 298.15 K (Hartree): -311.891662
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1934.72319862
Atomization energy at 298.15 K (kcal/mol): -1947.874532242
Atomization enthalpy at 298.15 K (kcal/mol): -1959.137063774
Atomization free energy at 298.15 K (kcal/mol): -1800.952085018