Molecule SMILES: c1c[nH]c2c1onn2
Rotational constants A, B, C (GHz): 5.4827, 2.28094, 1.61081
Dipole moment mu (Debye): 5.0884
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 699.5824
Zero-point vibrational energy (Hartree): 0.074644
Internal energy at 0 K (Hartree): -393.56253
Internal energy at 298.15 K (Hartree): -393.557075
Enthalpy at 298.15 K (Hartree): -393.556131
Free energy at 298.15 K (Hartree): -393.591841
Heat capacity at 298.15 K (cal/mol K): 21.191
Atomization energy at 0 K (kcal/mol): -1166.201003649
Atomization energy at 298.15 K (kcal/mol): -1172.554532274
Atomization enthalpy at 298.15 K (kcal/mol): -1178.480099761
Atomization free energy at 298.15 K (kcal/mol): -1090.340185621