Molecule SMILES: Cn1ccc2c1CC=C2
Rotational constants A, B, C (GHz): 3.18574, 1.64081, 1.09786
Dipole moment mu (Debye): 2.3264
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1086.4105
Zero-point vibrational energy (Hartree): 0.149853
Internal energy at 0 K (Hartree): -364.852723
Internal energy at 298.15 K (Hartree): -364.844974
Enthalpy at 298.15 K (Hartree): -364.84403
Free energy at 298.15 K (Hartree): -364.885444
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1877.650627561
Atomization energy at 298.15 K (kcal/mol): -1888.787029784
Atomization enthalpy at 298.15 K (kcal/mol): -1898.862941797
Atomization free energy at 298.15 K (kcal/mol): -1755.561849012