Molecule SMILES: c1nn2c(o1)nc(n2)O
Rotational constants A, B, C (GHz): 5.69527, 1.41061, 1.13058
Dipole moment mu (Debye): 3.1438
Isotropic polarizability alpha (Bohr^3): 57.58
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 944.045
Zero-point vibrational energy (Hartree): 0.068939
Internal energy at 0 K (Hartree): -484.8585
Internal energy at 298.15 K (Hartree): -484.852553
Enthalpy at 298.15 K (Hartree): -484.851609
Free energy at 298.15 K (Hartree): -484.888883
Heat capacity at 298.15 K (cal/mol K): 22.595
Atomization energy at 0 K (kcal/mol): -1162.796767324
Atomization energy at 298.15 K (kcal/mol): -1168.840934012
Atomization enthalpy at 298.15 K (kcal/mol): -1174.76587399
Atomization free energy at 298.15 K (kcal/mol): -1084.602870834