Molecule SMILES: Cc1c[nH]c2c1CC=C2
Rotational constants A, B, C (GHz): 3.14554, 1.5783, 1.06476
Dipole moment mu (Debye): 1.3147
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1115.586
Zero-point vibrational energy (Hartree): 0.149806
Internal energy at 0 K (Hartree): -364.862318
Internal energy at 298.15 K (Hartree): -364.854574
Enthalpy at 298.15 K (Hartree): -364.85363
Free energy at 298.15 K (Hartree): -364.894264
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1883.671576416
Atomization energy at 298.15 K (kcal/mol): -1894.8111161841
Atomization enthalpy at 298.15 K (kcal/mol): -1904.887028197
Atomization free energy at 298.15 K (kcal/mol): -1761.096478392