Molecule SMILES: CN(C=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.13212, 1.19834, 0.8995
Dipole moment mu (Debye): 3.5265
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1295.9566
Zero-point vibrational energy (Hartree): 0.120169
Internal energy at 0 K (Hartree): -437.867229
Internal energy at 298.15 K (Hartree): -437.857089
Enthalpy at 298.15 K (Hartree): -437.856145
Free energy at 298.15 K (Hartree): -437.903923
Heat capacity at 298.15 K (cal/mol K): 34.1
Atomization energy at 0 K (kcal/mol): -1613.7441875031
Atomization energy at 298.15 K (kcal/mol): -1621.601855201
Atomization enthalpy at 298.15 K (kcal/mol): -1630.491775204
Atomization free energy at 298.15 K (kcal/mol): -1507.007416639