Molecule SMILES: CN1N=COC1=N
Rotational constants A, B, C (GHz): 4.061, 3.60775, 1.93391
Dipole moment mu (Debye): 1.4073
Isotropic polarizability alpha (Bohr^3): 53.03
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 621.336
Zero-point vibrational energy (Hartree): 0.091052
Internal energy at 0 K (Hartree): -356.700248
Internal energy at 298.15 K (Hartree): -356.693838
Enthalpy at 298.15 K (Hartree): -356.692894
Free energy at 298.15 K (Hartree): -356.731272
Heat capacity at 298.15 K (cal/mol K): 22.052
Atomization energy at 0 K (kcal/mol): -1156.125719145
Atomization energy at 298.15 K (kcal/mol): -1162.76790191
Atomization enthalpy at 298.15 K (kcal/mol): -1169.287092911
Atomization free energy at 298.15 K (kcal/mol): -1077.095980667