Molecule SMILES: NC1=NC2C3OC2C13O
Rotational constants A, B, C (GHz): 3.08601, 1.88128, 1.33979
Dipole moment mu (Debye): 2.4346
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 908.4141
Zero-point vibrational energy (Hartree): 0.112984
Internal energy at 0 K (Hartree): -453.874223
Internal energy at 298.15 K (Hartree): -453.867072
Enthalpy at 298.15 K (Hartree): -453.866127
Free energy at 298.15 K (Hartree): -453.905249
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1469.528814105
Atomization energy at 298.15 K (kcal/mol): -1478.372925951
Atomization enthalpy at 298.15 K (kcal/mol): -1486.66922244
Atomization free energy at 298.15 K (kcal/mol): -1365.612696196