Molecule SMILES: OC1C2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.72939, 2.21868, 1.73842
Dipole moment mu (Debye): 1.0848
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 794.4322
Zero-point vibrational energy (Hartree): 0.106909
Internal energy at 0 K (Hartree): -415.80734
Internal energy at 298.15 K (Hartree): -415.799939
Enthalpy at 298.15 K (Hartree): -415.798995
Free energy at 298.15 K (Hartree): -415.838734
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1331.407180606
Atomization energy at 298.15 K (kcal/mol): -1339.205234949
Atomization enthalpy at 298.15 K (kcal/mol): -1346.909790451
Atomization free energy at 298.15 K (kcal/mol): -1236.849104414