Molecule SMILES: C#CCNCC=O
Rotational constants A, B, C (GHz): 6.74947, 1.17576, 1.03942
Dipole moment mu (Debye): 2.5044
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1055.7236
Zero-point vibrational energy (Hartree): 0.111045
Internal energy at 0 K (Hartree): -324.530718
Internal energy at 298.15 K (Hartree): -324.522704
Enthalpy at 298.15 K (Hartree): -324.52176
Free energy at 298.15 K (Hartree): -324.563884
Heat capacity at 298.15 K (cal/mol K): 27.149
Atomization energy at 0 K (kcal/mol): -1346.952461063
Atomization energy at 298.15 K (kcal/mol): -1354.366479898
Atomization enthalpy at 298.15 K (kcal/mol): -1362.071662909
Atomization free energy at 298.15 K (kcal/mol): -1256.512098929