Molecule SMILES: CN=C1C=C(C)OC=N1
Rotational constants A, B, C (GHz): 4.00271, 1.12188, 0.88587
Dipole moment mu (Debye): 3.1221
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1303.0515
Zero-point vibrational energy (Hartree): 0.135952
Internal energy at 0 K (Hartree): -418.043533
Internal energy at 298.15 K (Hartree): -418.034954
Enthalpy at 298.15 K (Hartree): -418.03401
Free energy at 298.15 K (Hartree): -418.077036
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1712.1055957441
Atomization energy at 298.15 K (kcal/mol): -1721.8313577351
Atomization enthalpy at 298.15 K (kcal/mol): -1731.314273743
Atomization free energy at 298.15 K (kcal/mol): -1596.6288795281