Molecule SMILES: Cc1c2c(co1)C=CC2
Rotational constants A, B, C (GHz): 3.32021, 1.55484, 1.07299
Dipole moment mu (Debye): 1.0335
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1093.771
Zero-point vibrational energy (Hartree): 0.137675
Internal energy at 0 K (Hartree): -384.734829
Internal energy at 298.15 K (Hartree): -384.72743
Enthalpy at 298.15 K (Hartree): -384.726486
Free energy at 298.15 K (Hartree): -384.766652
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1815.9420200101
Atomization energy at 298.15 K (kcal/mol): -1826.4094976391
Atomization enthalpy at 298.15 K (kcal/mol): -1835.892413647
Atomization free energy at 298.15 K (kcal/mol): -1700.0273025121