Molecule SMILES: O=C1C(NC1C#C)C#C
Rotational constants A, B, C (GHz): 3.86738, 1.0525, 0.89483
Dipole moment mu (Debye): 2.3096
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1247.9267
Zero-point vibrational energy (Hartree): 0.097857
Internal energy at 0 K (Hartree): -399.458594
Internal energy at 298.15 K (Hartree): -399.449886
Enthalpy at 298.15 K (Hartree): -399.448942
Free energy at 298.15 K (Hartree): -399.492499
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1494.340519965
Atomization energy at 298.15 K (kcal/mol): -1501.320302572
Atomization enthalpy at 298.15 K (kcal/mol): -1509.024230565
Atomization free energy at 298.15 K (kcal/mol): -1399.480611944