Molecule SMILES: c1c[nH]c2c1ocn2
Rotational constants A, B, C (GHz): 5.44656, 2.28515, 1.60976
Dipole moment mu (Debye): 1.7223
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 714.2851
Zero-point vibrational energy (Hartree): 0.087839
Internal energy at 0 K (Hartree): -377.557247
Internal energy at 298.15 K (Hartree): -377.551846
Enthalpy at 298.15 K (Hartree): -377.550902
Free energy at 298.15 K (Hartree): -377.586527
Heat capacity at 298.15 K (cal/mol K): 21.32
Atomization energy at 0 K (kcal/mol): -1311.490044946
Atomization energy at 298.15 K (kcal/mol): -1318.76663931
Atomization enthalpy at 298.15 K (kcal/mol): -1325.285202802
Atomization free energy at 298.15 K (kcal/mol): -1229.232400172