Molecule SMILES: C1C2CC3C4C=CC12C34
Rotational constants A, B, C (GHz): 2.71892, 2.20403, 1.63461
Dipole moment mu (Debye): 0.3894
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 888.6389
Zero-point vibrational energy (Hartree): 0.162771
Internal energy at 0 K (Hartree): -348.716172
Internal energy at 298.15 K (Hartree): -348.709825
Enthalpy at 298.15 K (Hartree): -348.708881
Free energy at 298.15 K (Hartree): -348.746338
Heat capacity at 298.15 K (cal/mol K): 27.829
Atomization energy at 0 K (kcal/mol): -1940.567817446
Atomization energy at 298.15 K (kcal/mol): -1953.4731675401
Atomization enthalpy at 298.15 K (kcal/mol): -1964.142075558
Atomization free energy at 298.15 K (kcal/mol): -1810.498379435