Molecule SMILES: CC#CCC(=N)NC=O
Rotational constants A, B, C (GHz): 6.06903, 0.62083, 0.56716
Dipole moment mu (Debye): 4.2901
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1895.0593
Zero-point vibrational energy (Hartree): 0.134056
Internal energy at 0 K (Hartree): -418.01423
Internal energy at 298.15 K (Hartree): -418.003988
Enthalpy at 298.15 K (Hartree): -418.003043
Free energy at 298.15 K (Hartree): -418.051766
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1693.717699517
Atomization energy at 298.15 K (kcal/mol): -1702.399914041
Atomization enthalpy at 298.15 K (kcal/mol): -1711.88220254
Atomization free energy at 298.15 K (kcal/mol): -1580.7717270981