Molecule SMILES: N=C1OCCC(=C1)C#C
Rotational constants A, B, C (GHz): 3.39481, 1.1785, 0.89495
Dipole moment mu (Debye): 3.3369
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1242.3626
Zero-point vibrational energy (Hartree): 0.124958
Internal energy at 0 K (Hartree): -400.743797
Internal energy at 298.15 K (Hartree): -400.735813
Enthalpy at 298.15 K (Hartree): -400.734868
Free energy at 298.15 K (Hartree): -400.776414
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1672.965349378
Atomization energy at 298.15 K (kcal/mol): -1682.176553989
Atomization enthalpy at 298.15 K (kcal/mol): -1691.065846483
Atomization free energy at 298.15 K (kcal/mol): -1563.926247993