Molecule SMILES: CN(C=O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.19371, 1.20892, 0.94489
Dipole moment mu (Debye): 3.3757
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1271.8368
Zero-point vibrational energy (Hartree): 0.120491
Internal energy at 0 K (Hartree): -400.688011
Internal energy at 298.15 K (Hartree): -400.678075
Enthalpy at 298.15 K (Hartree): -400.677131
Free energy at 298.15 K (Hartree): -400.723387
Heat capacity at 298.15 K (cal/mol K): 34.971
Atomization energy at 0 K (kcal/mol): -1637.959132304
Atomization energy at 298.15 K (kcal/mol): -1645.945439347
Atomization enthalpy at 298.15 K (kcal/mol): -1654.83535935
Atomization free energy at 298.15 K (kcal/mol): -1530.65132825