Molecule SMILES: OC(CC1CN1)C#C
Rotational constants A, B, C (GHz): 4.76414, 1.03689, 0.93892
Dipole moment mu (Debye): 2.8407
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1236.6451
Zero-point vibrational energy (Hartree): 0.140716
Internal energy at 0 K (Hartree): -363.789517
Internal energy at 298.15 K (Hartree): -363.780802
Enthalpy at 298.15 K (Hartree): -363.779858
Free energy at 298.15 K (Hartree): -363.823135
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1605.160491892
Atomization energy at 298.15 K (kcal/mol): -1614.800912659
Atomization enthalpy at 298.15 K (kcal/mol): -1624.284456176
Atomization free energy at 298.15 K (kcal/mol): -1492.5056836491