Molecule SMILES: CC1OC(=N)C=C1C#N
Rotational constants A, B, C (GHz): 3.08722, 1.26648, 0.94129
Dipole moment mu (Debye): 2.3574
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1184.9008
Zero-point vibrational energy (Hartree): 0.113256
Internal energy at 0 K (Hartree): -416.85348
Internal energy at 298.15 K (Hartree): -416.845463
Enthalpy at 298.15 K (Hartree): -416.844518
Free energy at 298.15 K (Hartree): -416.886279
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1593.188247681
Atomization energy at 298.15 K (kcal/mol): -1601.489564242
Atomization enthalpy at 298.15 K (kcal/mol): -1609.785860731
Atomization free energy at 298.15 K (kcal/mol): -1490.640726901