Molecule SMILES: CC1C(COC1=N)C#C
Rotational constants A, B, C (GHz): 2.97695, 1.27048, 0.93836
Dipole moment mu (Debye): 2.4126
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1229.3657
Zero-point vibrational energy (Hartree): 0.147403
Internal energy at 0 K (Hartree): -401.942525
Internal energy at 298.15 K (Hartree): -401.933736
Enthalpy at 298.15 K (Hartree): -401.932792
Free energy at 298.15 K (Hartree): -401.976022
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1797.3263380161
Atomization energy at 298.15 K (kcal/mol): -1807.80950337
Atomization enthalpy at 298.15 K (kcal/mol): -1817.885415383
Atomization free energy at 298.15 K (kcal/mol): -1675.468482779