Molecule SMILES: CC1OC=NCC2NC12
Rotational constants A, B, C (GHz): 2.56182, 1.70239, 1.2007
Dipole moment mu (Debye): 3.4171
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1072.9551
Zero-point vibrational energy (Hartree): 0.161027
Internal energy at 0 K (Hartree): -419.18422
Internal energy at 298.15 K (Hartree): -419.17613
Enthalpy at 298.15 K (Hartree): -419.175186
Free energy at 298.15 K (Hartree): -419.216909
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1800.045334513
Atomization energy at 298.15 K (kcal/mol): -1811.8550538931
Atomization enthalpy at 298.15 K (kcal/mol): -1822.523961911
Atomization free energy at 298.15 K (kcal/mol): -1670.686864199