Molecule SMILES: c1c2c(c([nH]1)N)ocn2
Rotational constants A, B, C (GHz): 3.46309, 1.65377, 1.126
Dipole moment mu (Debye): 2.5832
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 993.074
Zero-point vibrational energy (Hartree): 0.104758
Internal energy at 0 K (Hartree): -432.892715
Internal energy at 298.15 K (Hartree): -432.885821
Enthalpy at 298.15 K (Hartree): -432.884877
Free energy at 298.15 K (Hartree): -432.923892
Heat capacity at 298.15 K (cal/mol K): 26.78
Atomization energy at 0 K (kcal/mol): -1469.204391952
Atomization energy at 298.15 K (kcal/mol): -1477.321220867
Atomization enthalpy at 298.15 K (kcal/mol): -1485.02514886
Atomization free energy at 298.15 K (kcal/mol): -1372.016425541