Molecule SMILES: CN=C1OC=COC1=N
Rotational constants A, B, C (GHz): 2.71724, 1.6136, 1.01883
Dipole moment mu (Debye): 3.8027
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1110.8178
Zero-point vibrational energy (Hartree): 0.111943
Internal energy at 0 K (Hartree): -453.944996
Internal energy at 298.15 K (Hartree): -453.936652
Enthalpy at 298.15 K (Hartree): -453.935708
Free energy at 298.15 K (Hartree): -453.979533
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1513.9395085621
Atomization energy at 298.15 K (kcal/mol): -1522.035002171
Atomization enthalpy at 298.15 K (kcal/mol): -1530.331926169
Atomization free energy at 298.15 K (kcal/mol): -1412.226574752