Molecule SMILES: CC#CC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 6.25287, 0.73306, 0.66157
Dipole moment mu (Debye): 4.4448
Isotropic polarizability alpha (Bohr^3): 92.3
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1653.5295
Zero-point vibrational energy (Hartree): 0.12413
Internal energy at 0 K (Hartree): -400.758556
Internal energy at 298.15 K (Hartree): -400.749783
Enthalpy at 298.15 K (Hartree): -400.748838
Free energy at 298.15 K (Hartree): -400.793826
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1682.2267547091
Atomization energy at 298.15 K (kcal/mol): -1690.9428547191
Atomization enthalpy at 298.15 K (kcal/mol): -1699.832147213
Atomization free energy at 298.15 K (kcal/mol): -1574.8524347011