Molecule SMILES: Cc1c2c(co1)CC=C2
Rotational constants A, B, C (GHz): 3.33588, 1.54548, 1.07014
Dipole moment mu (Debye): 0.7601
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1099.1067
Zero-point vibrational energy (Hartree): 0.137697
Internal energy at 0 K (Hartree): -384.7348
Internal energy at 298.15 K (Hartree): -384.727416
Enthalpy at 298.15 K (Hartree): -384.726472
Free energy at 298.15 K (Hartree): -384.766578
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1815.9238222491
Atomization energy at 298.15 K (kcal/mol): -1826.4007125131
Atomization enthalpy at 298.15 K (kcal/mol): -1835.883628521
Atomization free energy at 298.15 K (kcal/mol): -1699.9808668461