Molecule SMILES: COC1=COC(=N)N1
Rotational constants A, B, C (GHz): 5.42476, 1.40952, 1.18049
Dipole moment mu (Debye): 3.3441
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 980.811
Zero-point vibrational energy (Hartree): 0.107064
Internal energy at 0 K (Hartree): -415.860987
Internal energy at 298.15 K (Hartree): -415.853364
Enthalpy at 298.15 K (Hartree): -415.85242
Free energy at 298.15 K (Hartree): -415.893383
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1365.0711559291
Atomization energy at 298.15 K (kcal/mol): -1372.729903274
Atomization enthalpy at 298.15 K (kcal/mol): -1380.434458776
Atomization free energy at 298.15 K (kcal/mol): -1271.141843755