Molecule SMILES: CNC(C=O)C#CC
Rotational constants A, B, C (GHz): 3.61797, 1.06806, 0.88332
Dipole moment mu (Debye): 1.9143
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1334.4174
Zero-point vibrational energy (Hartree): 0.139068
Internal energy at 0 K (Hartree): -363.83065
Internal energy at 298.15 K (Hartree): -363.820732
Enthalpy at 298.15 K (Hartree): -363.819787
Free energy at 298.15 K (Hartree): -363.866874
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1630.971819589
Atomization energy at 298.15 K (kcal/mol): -1639.8573470291
Atomization enthalpy at 298.15 K (kcal/mol): -1649.340263037
Atomization free energy at 298.15 K (kcal/mol): -1519.9522998