Molecule SMILES: c1c[nH]c2c1onc2N
Rotational constants A, B, C (GHz): 3.47733, 1.65056, 1.12144
Dipole moment mu (Debye): 4.9245
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 997.5538
Zero-point vibrational energy (Hartree): 0.104412
Internal energy at 0 K (Hartree): -432.86656
Internal energy at 298.15 K (Hartree): -432.859677
Enthalpy at 298.15 K (Hartree): -432.858733
Free energy at 298.15 K (Hartree): -432.897555
Heat capacity at 298.15 K (cal/mol K): 27.182
Atomization energy at 0 K (kcal/mol): -1452.791894057
Atomization energy at 298.15 K (kcal/mol): -1460.915625571
Atomization enthalpy at 298.15 K (kcal/mol): -1468.619553564
Atomization free energy at 298.15 K (kcal/mol): -1355.489721008