Molecule SMILES: c1c2cn[nH]c2oc1N
Rotational constants A, B, C (GHz): 5.40019, 1.27622, 1.03805
Dipole moment mu (Debye): 2.7404
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1066.8428
Zero-point vibrational energy (Hartree): 0.104197
Internal energy at 0 K (Hartree): -432.878573
Internal energy at 298.15 K (Hartree): -432.871515
Enthalpy at 298.15 K (Hartree): -432.87057
Free energy at 298.15 K (Hartree): -432.910014
Heat capacity at 298.15 K (cal/mol K): 27.062
Atomization energy at 0 K (kcal/mol): -1460.330159674
Atomization energy at 298.15 K (kcal/mol): -1468.344077113
Atomization enthalpy at 298.15 K (kcal/mol): -1476.047377597
Atomization free energy at 298.15 K (kcal/mol): -1363.307855639