Molecule SMILES: CCCNC(=O)C#CC
Rotational constants A, B, C (GHz): 4.97765, 0.5677, 0.53794
Dipole moment mu (Debye): 3.8704
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 2136.7476
Zero-point vibrational energy (Hartree): 0.16846
Internal energy at 0 K (Hartree): -403.16476
Internal energy at 298.15 K (Hartree): -403.153406
Enthalpy at 298.15 K (Hartree): -403.152462
Free energy at 298.15 K (Hartree): -403.205174
Heat capacity at 298.15 K (cal/mol K): 37.783
Atomization energy at 0 K (kcal/mol): -1936.438180717
Atomization energy at 298.15 K (kcal/mol): -1947.0888909741
Atomization enthalpy at 298.15 K (kcal/mol): -1958.350794997
Atomization free energy at 298.15 K (kcal/mol): -1805.549843461