Molecule SMILES: CNC(=O)CC#CC#C
Rotational constants A, B, C (GHz): 3.61198, 0.71249, 0.59954
Dipole moment mu (Debye): 2.9169
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1764.8908
Zero-point vibrational energy (Hartree): 0.121743
Internal energy at 0 K (Hartree): -400.730545
Internal energy at 298.15 K (Hartree): -400.720453
Enthalpy at 298.15 K (Hartree): -400.719509
Free energy at 298.15 K (Hartree): -400.76711
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -1664.64960011
Atomization energy at 298.15 K (kcal/mol): -1672.538015749
Atomization enthalpy at 298.15 K (kcal/mol): -1681.427935752
Atomization free energy at 298.15 K (kcal/mol): -1558.087904257