Molecule SMILES: CC#CC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.17775, 1.07349, 0.80798
Dipole moment mu (Debye): 4.1854
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1442.7644
Zero-point vibrational energy (Hartree): 0.120655
Internal energy at 0 K (Hartree): -400.719045
Internal energy at 298.15 K (Hartree): -400.708442
Enthalpy at 298.15 K (Hartree): -400.707498
Free energy at 298.15 K (Hartree): -400.756497
Heat capacity at 298.15 K (cal/mol K): 36.283
Atomization energy at 0 K (kcal/mol): -1657.4332466101
Atomization energy at 298.15 K (kcal/mol): -1665.0010051501
Atomization enthalpy at 298.15 K (kcal/mol): -1673.890925153
Atomization free energy at 298.15 K (kcal/mol): -1551.4281512401