Molecule SMILES: CN1N=C(O)OC1=N
Rotational constants A, B, C (GHz): 3.97008, 1.9001, 1.29561
Dipole moment mu (Debye): 1.9071
Isotropic polarizability alpha (Bohr^3): 57.61
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 875.2991
Zero-point vibrational energy (Hartree): 0.09516
Internal energy at 0 K (Hartree): -431.925708
Internal energy at 298.15 K (Hartree): -431.917964
Enthalpy at 298.15 K (Hartree): -431.917019
Free energy at 298.15 K (Hartree): -431.958707
Heat capacity at 298.15 K (cal/mol K): 26.856
Atomization energy at 0 K (kcal/mol): -1257.079994574
Atomization energy at 298.15 K (kcal/mol): -1263.773633077
Atomization enthalpy at 298.15 K (kcal/mol): -1270.884565065
Atomization free energy at 298.15 K (kcal/mol): -1169.906444294