Molecule SMILES: CN=C1OC=NC(C)=C1
Rotational constants A, B, C (GHz): 4.00035, 1.1416, 0.89801
Dipole moment mu (Debye): 1.1273
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1288.6063
Zero-point vibrational energy (Hartree): 0.135591
Internal energy at 0 K (Hartree): -418.047949
Internal energy at 298.15 K (Hartree): -418.039218
Enthalpy at 298.15 K (Hartree): -418.038274
Free energy at 298.15 K (Hartree): -418.081928
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1714.876675488
Atomization energy at 298.15 K (kcal/mol): -1724.507056111
Atomization enthalpy at 298.15 K (kcal/mol): -1733.989972119
Atomization free energy at 298.15 K (kcal/mol): -1599.698653556