Molecule SMILES: CCC#CC(=O)NC
Rotational constants A, B, C (GHz): 5.31147, 0.80462, 0.70801
Dipole moment mu (Debye): 4.0664
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1602.6084
Zero-point vibrational energy (Hartree): 0.140388
Internal energy at 0 K (Hartree): -363.872721
Internal energy at 298.15 K (Hartree): -363.862788
Enthalpy at 298.15 K (Hartree): -363.861844
Free energy at 298.15 K (Hartree): -363.910221
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1657.3717507281
Atomization energy at 298.15 K (kcal/mol): -1666.2478655331
Atomization enthalpy at 298.15 K (kcal/mol): -1675.73140905
Atomization free energy at 298.15 K (kcal/mol): -1547.152932423