Molecule SMILES: OC(CC#C)C1CN1
Rotational constants A, B, C (GHz): 6.03101, 1.08646, 1.01413
Dipole moment mu (Debye): 2.3867
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1153.3677
Zero-point vibrational energy (Hartree): 0.141118
Internal energy at 0 K (Hartree): -363.79721
Internal energy at 298.15 K (Hartree): -363.788685
Enthalpy at 298.15 K (Hartree): -363.787741
Free energy at 298.15 K (Hartree): -363.830368
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1609.9879186291
Atomization energy at 298.15 K (kcal/mol): -1619.747566106
Atomization enthalpy at 298.15 K (kcal/mol): -1629.231109623
Atomization free energy at 298.15 K (kcal/mol): -1497.0444562461