Molecule SMILES: Cc1c2c(co1)nc[nH]2
Rotational constants A, B, C (GHz): 3.5289, 1.60688, 1.11176
Dipole moment mu (Debye): 3.7501
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1028.5035
Zero-point vibrational energy (Hartree): 0.114933
Internal energy at 0 K (Hartree): -416.844668
Internal energy at 298.15 K (Hartree): -416.837341
Enthalpy at 298.15 K (Hartree): -416.836397
Free energy at 298.15 K (Hartree): -416.876567
Heat capacity at 298.15 K (cal/mol K): 27.593
Atomization energy at 0 K (kcal/mol): -1587.658638373
Atomization energy at 298.15 K (kcal/mol): -1596.392936144
Atomization enthalpy at 298.15 K (kcal/mol): -1604.689860142
Atomization free energy at 298.15 K (kcal/mol): -1484.5463594931