Molecule SMILES: CN=C1C=COC(C)=N1
Rotational constants A, B, C (GHz): 2.91302, 1.35056, 0.93337
Dipole moment mu (Debye): 2.9978
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1238.9453
Zero-point vibrational energy (Hartree): 0.135762
Internal energy at 0 K (Hartree): -418.044952
Internal energy at 298.15 K (Hartree): -418.036306
Enthalpy at 298.15 K (Hartree): -418.035362
Free energy at 298.15 K (Hartree): -418.078664
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1712.9960310151
Atomization energy at 298.15 K (kcal/mol): -1722.6797499031
Atomization enthalpy at 298.15 K (kcal/mol): -1732.162665911
Atomization free energy at 298.15 K (kcal/mol): -1597.65046418