Molecule SMILES: O=C1OC=NC1C1CN1
Rotational constants A, B, C (GHz): 3.06495, 1.43046, 1.12351
Dipole moment mu (Debye): 2.7204
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1056.7612
Zero-point vibrational energy (Hartree): 0.114185
Internal energy at 0 K (Hartree): -453.956043
Internal energy at 298.15 K (Hartree): -453.948698
Enthalpy at 298.15 K (Hartree): -453.947754
Free energy at 298.15 K (Hartree): -453.98856
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1520.8716004851
Atomization energy at 298.15 K (kcal/mol): -1529.5939755851
Atomization enthalpy at 298.15 K (kcal/mol): -1537.890899583
Atomization free energy at 298.15 K (kcal/mol): -1417.8910984951