Molecule SMILES: OCC1NC1CC#C
Rotational constants A, B, C (GHz): 6.21132, 0.911, 0.87635
Dipole moment mu (Debye): 1.7713
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1306.5132
Zero-point vibrational energy (Hartree): 0.141134
Internal energy at 0 K (Hartree): -363.79256
Internal energy at 298.15 K (Hartree): -363.783835
Enthalpy at 298.15 K (Hartree): -363.782891
Free energy at 298.15 K (Hartree): -363.826571
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1607.070001779
Atomization energy at 298.15 K (kcal/mol): -1616.7041474561
Atomization enthalpy at 298.15 K (kcal/mol): -1626.187690973
Atomization free energy at 298.15 K (kcal/mol): -1494.661804573