Molecule SMILES: CC(=O)NCC#CCO
Rotational constants A, B, C (GHz): 4.52994, 0.52599, 0.50048
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 2177.8058
Zero-point vibrational energy (Hartree): 0.144644
Internal energy at 0 K (Hartree): -439.078766
Internal energy at 298.15 K (Hartree): -439.067653
Enthalpy at 298.15 K (Hartree): -439.066709
Free energy at 298.15 K (Hartree): -439.118758
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1746.142938922
Atomization energy at 298.15 K (kcal/mol): -1755.1671458511
Atomization enthalpy at 298.15 K (kcal/mol): -1765.243057864
Atomization free energy at 298.15 K (kcal/mol): -1628.104730968