Molecule SMILES: C1Cn2c1c(c(n2)O)N
Rotational constants A, B, C (GHz): 3.13626, 1.52517, 1.05425
Dipole moment mu (Debye): 1.5988
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1091.0096
Zero-point vibrational energy (Hartree): 0.126444
Internal energy at 0 K (Hartree): -434.04218
Internal energy at 298.15 K (Hartree): -434.034174
Enthalpy at 298.15 K (Hartree): -434.03323
Free energy at 298.15 K (Hartree): -434.074679
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1562.652404723
Atomization energy at 298.15 K (kcal/mol): -1571.848549118
Atomization enthalpy at 298.15 K (kcal/mol): -1580.738469121
Atomization free energy at 298.15 K (kcal/mol): -1452.923043438