Molecule SMILES: CC1=Cc2cc[nH]c2C1
Rotational constants A, B, C (GHz): 4.89941, 1.19471, 0.97202
Dipole moment mu (Debye): 2.0913
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1206.91
Zero-point vibrational energy (Hartree): 0.149979
Internal energy at 0 K (Hartree): -364.861843
Internal energy at 298.15 K (Hartree): -364.854176
Enthalpy at 298.15 K (Hartree): -364.853231
Free energy at 298.15 K (Hartree): -364.89364
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1883.3735096411
Atomization energy at 298.15 K (kcal/mol): -1894.5613676021
Atomization enthalpy at 298.15 K (kcal/mol): -1904.636652106
Atomization free energy at 298.15 K (kcal/mol): -1760.7049127761