Molecule SMILES: CNC(C=O)C#CC#C
Rotational constants A, B, C (GHz): 3.64157, 0.71838, 0.62943
Dipole moment mu (Debye): 1.3093
Isotropic polarizability alpha (Bohr^3): 89.96
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1728.4247
Zero-point vibrational energy (Hartree): 0.120681
Internal energy at 0 K (Hartree): -400.682073
Internal energy at 298.15 K (Hartree): -400.672013
Enthalpy at 298.15 K (Hartree): -400.671069
Free energy at 298.15 K (Hartree): -400.717846
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -1634.232983862
Atomization energy at 298.15 K (kcal/mol): -1642.141479789
Atomization enthalpy at 298.15 K (kcal/mol): -1651.031399792
Atomization free energy at 298.15 K (kcal/mol): -1527.174300881