Molecule SMILES: C#CC1=CCCN1C=O
Rotational constants A, B, C (GHz): 2.39473, 1.64328, 0.99165
Dipole moment mu (Debye): 3.8511
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1145.6242
Zero-point vibrational energy (Hartree): 0.12383
Internal energy at 0 K (Hartree): -400.748774
Internal energy at 298.15 K (Hartree): -400.740281
Enthalpy at 298.15 K (Hartree): -400.739337
Free energy at 298.15 K (Hartree): -400.782373
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1676.088461671
Atomization energy at 298.15 K (kcal/mol): -1684.980264201
Atomization enthalpy at 298.15 K (kcal/mol): -1693.870184204
Atomization free energy at 298.15 K (kcal/mol): -1567.665574124