Molecule SMILES: CCC#CC(NC)C=O
Rotational constants A, B, C (GHz): 2.02344, 0.83961, 0.62377
Dipole moment mu (Debye): 3.6156
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1834.4245
Zero-point vibrational energy (Hartree): 0.167791
Internal energy at 0 K (Hartree): -403.117434
Internal energy at 298.15 K (Hartree): -403.106151
Enthalpy at 298.15 K (Hartree): -403.105207
Free energy at 298.15 K (Hartree): -403.15889
Heat capacity at 298.15 K (cal/mol K): 37.681
Atomization energy at 0 K (kcal/mol): -1906.740689783
Atomization energy at 298.15 K (kcal/mol): -1917.4359531791
Atomization enthalpy at 298.15 K (kcal/mol): -1928.697857202
Atomization free energy at 298.15 K (kcal/mol): -1776.5062169051