Molecule SMILES: C#CCN=C1NCCO1
Rotational constants A, B, C (GHz): 3.81161, 0.95848, 0.89135
Dipole moment mu (Debye): 3.9043
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1346.9574
Zero-point vibrational energy (Hartree): 0.136487
Internal energy at 0 K (Hartree): -417.982654
Internal energy at 298.15 K (Hartree): -417.973974
Enthalpy at 298.15 K (Hartree): -417.973029
Free energy at 298.15 K (Hartree): -418.017265
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1673.903475333
Atomization energy at 298.15 K (kcal/mol): -1683.565858915
Atomization enthalpy at 298.15 K (kcal/mol): -1693.048147414
Atomization free energy at 298.15 K (kcal/mol): -1559.122039089