Molecule SMILES: CNC(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.42735, 1.17686, 0.92737
Dipole moment mu (Debye): 2.5509
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1293.8639
Zero-point vibrational energy (Hartree): 0.120188
Internal energy at 0 K (Hartree): -400.669826
Internal energy at 298.15 K (Hartree): -400.65973
Enthalpy at 298.15 K (Hartree): -400.658786
Free energy at 298.15 K (Hartree): -400.705385
Heat capacity at 298.15 K (cal/mol K): 35.469
Atomization energy at 0 K (kcal/mol): -1626.547881139
Atomization energy at 298.15 K (kcal/mol): -1634.4337867421
Atomization enthalpy at 298.15 K (kcal/mol): -1643.323706745
Atomization free energy at 298.15 K (kcal/mol): -1519.354911232