Molecule SMILES: C#CCCNC=O
Rotational constants A, B, C (GHz): 7.68126, 1.21518, 1.12169
Dipole moment mu (Debye): 3.6158
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1006.1753
Zero-point vibrational energy (Hartree): 0.112152
Internal energy at 0 K (Hartree): -324.569009
Internal energy at 298.15 K (Hartree): -324.561059
Enthalpy at 298.15 K (Hartree): -324.560115
Free energy at 298.15 K (Hartree): -324.602
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1370.980408182
Atomization energy at 298.15 K (kcal/mol): -1378.434587593
Atomization enthalpy at 298.15 K (kcal/mol): -1386.139770604
Atomization free energy at 298.15 K (kcal/mol): -1280.430231973