Molecule SMILES: CNC(=O)CCCC#C
Rotational constants A, B, C (GHz): 6.06273, 0.54254, 0.51916
Dipole moment mu (Debye): 3.7718
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 2111.4169
Zero-point vibrational energy (Hartree): 0.16834
Internal energy at 0 K (Hartree): -403.153812
Internal energy at 298.15 K (Hartree): -403.14282
Enthalpy at 298.15 K (Hartree): -403.141876
Free energy at 298.15 K (Hartree): -403.191836
Heat capacity at 298.15 K (cal/mol K): 37.766
Atomization energy at 0 K (kcal/mol): -1929.568212185
Atomization energy at 298.15 K (kcal/mol): -1940.4460807
Atomization enthalpy at 298.15 K (kcal/mol): -1951.707984723
Atomization free energy at 298.15 K (kcal/mol): -1797.180128419