Molecule SMILES: CC#CC#CC(=O)NC
Rotational constants A, B, C (GHz): 7.59136, 0.48727, 0.46054
Dipole moment mu (Debye): 4.2457
Isotropic polarizability alpha (Bohr^3): 99.73
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 2339.1926
Zero-point vibrational energy (Hartree): 0.121736
Internal energy at 0 K (Hartree): -400.738135
Internal energy at 298.15 K (Hartree): -400.727375
Enthalpy at 298.15 K (Hartree): -400.726431
Free energy at 298.15 K (Hartree): -400.778086
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1669.41239342
Atomization energy at 298.15 K (kcal/mol): -1676.881633047
Atomization enthalpy at 298.15 K (kcal/mol): -1685.77155305
Atomization free energy at 298.15 K (kcal/mol): -1564.975443041