Molecule SMILES: CCNC(=O)CCC#C
Rotational constants A, B, C (GHz): 5.38634, 0.58654, 0.56116
Dipole moment mu (Debye): 3.4754
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 2002.9768
Zero-point vibrational energy (Hartree): 0.168311
Internal energy at 0 K (Hartree): -403.15746
Internal energy at 298.15 K (Hartree): -403.146565
Enthalpy at 298.15 K (Hartree): -403.145621
Free energy at 298.15 K (Hartree): -403.195971
Heat capacity at 298.15 K (cal/mol K): 37.741
Atomization energy at 0 K (kcal/mol): -1931.857365017
Atomization energy at 298.15 K (kcal/mol): -1942.796101905
Atomization enthalpy at 298.15 K (kcal/mol): -1954.058005928
Atomization free energy at 298.15 K (kcal/mol): -1799.774878134