Molecule SMILES: CC1CC=CC=CC1
Rotational constants A, B, C (GHz): 3.22973, 1.81878, 1.2322
Dipole moment mu (Debye): 0.6115
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1023.4655
Zero-point vibrational energy (Hartree): 0.178786
Internal energy at 0 K (Hartree): -311.890098
Internal energy at 298.15 K (Hartree): -311.882139
Enthalpy at 298.15 K (Hartree): -311.881195
Free energy at 298.15 K (Hartree): -311.92516
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1953.2133788141
Atomization energy at 298.15 K (kcal/mol): -1965.9951096351
Atomization enthalpy at 298.15 K (kcal/mol): -1977.257641167
Atomization free energy at 298.15 K (kcal/mol): -1821.9723815