Molecule SMILES: CC1(COC(N)=N1)C#C
Rotational constants A, B, C (GHz): 3.05929, 1.1802, 1.13687
Dipole moment mu (Debye): 1.6731
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1161.3255
Zero-point vibrational energy (Hartree): 0.135211
Internal energy at 0 K (Hartree): -417.998815
Internal energy at 298.15 K (Hartree): -417.989837
Enthalpy at 298.15 K (Hartree): -417.988892
Free energy at 298.15 K (Hartree): -418.032713
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -1684.044648282
Atomization energy at 298.15 K (kcal/mol): -1693.520034182
Atomization enthalpy at 298.15 K (kcal/mol): -1703.0023226811
Atomization free energy at 298.15 K (kcal/mol): -1568.815798121