Molecule SMILES: CC1OC1(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.40718, 1.43873, 1.02072
Dipole moment mu (Debye): 2.3665
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1199.4843
Zero-point vibrational energy (Hartree): 0.14542
Internal energy at 0 K (Hartree): -401.866231
Internal energy at 298.15 K (Hartree): -401.857067
Enthalpy at 298.15 K (Hartree): -401.856123
Free energy at 298.15 K (Hartree): -401.90011
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1749.4511663701
Atomization energy at 298.15 K (kcal/mol): -1759.699015849
Atomization enthalpy at 298.15 K (kcal/mol): -1769.774927862
Atomization free energy at 298.15 K (kcal/mol): -1627.833019571