Molecule SMILES: CN=C1OC(C)=CN=C1
Rotational constants A, B, C (GHz): 3.51892, 1.21371, 0.91272
Dipole moment mu (Debye): 1.3997
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1272.2895
Zero-point vibrational energy (Hartree): 0.135243
Internal energy at 0 K (Hartree): -418.028251
Internal energy at 298.15 K (Hartree): -418.019442
Enthalpy at 298.15 K (Hartree): -418.018498
Free energy at 298.15 K (Hartree): -418.062466
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1702.5160032061
Atomization energy at 298.15 K (kcal/mol): -1712.097438127
Atomization enthalpy at 298.15 K (kcal/mol): -1721.580354135
Atomization free energy at 298.15 K (kcal/mol): -1587.486073398