Molecule SMILES: Cc1c2c(co1)[nH]cn2
Rotational constants A, B, C (GHz): 3.45785, 1.63757, 1.11903
Dipole moment mu (Debye): 2.9149
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1023.4266
Zero-point vibrational energy (Hartree): 0.114964
Internal energy at 0 K (Hartree): -416.846014
Internal energy at 298.15 K (Hartree): -416.838741
Enthalpy at 298.15 K (Hartree): -416.837796
Free energy at 298.15 K (Hartree): -416.877689
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1588.503265487
Atomization energy at 298.15 K (kcal/mol): -1597.2714487441
Atomization enthalpy at 298.15 K (kcal/mol): -1605.567745233
Atomization free energy at 298.15 K (kcal/mol): -1485.250424591