Molecule SMILES: CNC(=O)C#C
Rotational constants A, B, C (GHz): 8.88595, 2.34892, 1.87991
Dipole moment mu (Debye): 3.6839
Isotropic polarizability alpha (Bohr^3): 51
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 627.8913
Zero-point vibrational energy (Hartree): 0.0833
Internal energy at 0 K (Hartree): -285.282532
Internal energy at 298.15 K (Hartree): -285.275639
Enthalpy at 298.15 K (Hartree): -285.274695
Free energy at 298.15 K (Hartree): -285.313335
Heat capacity at 298.15 K (cal/mol K): 22.928
Atomization energy at 0 K (kcal/mol): -1095.404183251
Atomization energy at 298.15 K (kcal/mol): -1100.855353934
Atomization enthalpy at 298.15 K (kcal/mol): -1106.782176439
Atomization free energy at 298.15 K (kcal/mol): -1025.979097527