Molecule SMILES: CC1OC(=N)C(=C1)C#C
Rotational constants A, B, C (GHz): 3.04467, 1.27193, 0.94861
Dipole moment mu (Debye): 3.3709
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1218.9769
Zero-point vibrational energy (Hartree): 0.123487
Internal energy at 0 K (Hartree): -400.748268
Internal energy at 298.15 K (Hartree): -400.739898
Enthalpy at 298.15 K (Hartree): -400.738954
Free energy at 298.15 K (Hartree): -400.781222
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1675.770942117
Atomization energy at 298.15 K (kcal/mol): -1684.739928254
Atomization enthalpy at 298.15 K (kcal/mol): -1693.629848257
Atomization free energy at 298.15 K (kcal/mol): -1566.943311265