Molecule SMILES: CNc1c([nH]nn1)OC
Rotational constants A, B, C (GHz): 2.17883, 1.59598, 0.96503
Dipole moment mu (Debye): 3.9698
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1206.2336
Zero-point vibrational energy (Hartree): 0.136679
Internal energy at 0 K (Hartree): -451.296183
Internal energy at 298.15 K (Hartree): -451.287126
Enthalpy at 298.15 K (Hartree): -451.286182
Free energy at 298.15 K (Hartree): -451.330702
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1573.094781992
Atomization energy at 298.15 K (kcal/mol): -1582.519339663
Atomization enthalpy at 298.15 K (kcal/mol): -1592.002255671
Atomization free energy at 298.15 K (kcal/mol): -1457.639401082