Molecule SMILES: CC1=CC23CC4C2C1C34
Rotational constants A, B, C (GHz): 4.62095, 1.44076, 1.2817
Dipole moment mu (Debye): 0.2525
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1033.5213
Zero-point vibrational energy (Hartree): 0.160282
Internal energy at 0 K (Hartree): -348.653566
Internal energy at 298.15 K (Hartree): -348.646678
Enthalpy at 298.15 K (Hartree): -348.645734
Free energy at 298.15 K (Hartree): -348.68439
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1901.2819889921
Atomization energy at 298.15 K (kcal/mol): -1913.8478567171
Atomization enthalpy at 298.15 K (kcal/mol): -1924.516764735
Atomization free energy at 298.15 K (kcal/mol): -1771.6254519031