Molecule SMILES: CN1C=CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.05556, 1.34656, 1.03363
Dipole moment mu (Debye): 3.3821
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1151.1295
Zero-point vibrational energy (Hartree): 0.123132
Internal energy at 0 K (Hartree): -400.753369
Internal energy at 298.15 K (Hartree): -400.744644
Enthalpy at 298.15 K (Hartree): -400.7437
Free energy at 298.15 K (Hartree): -400.787044
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1678.9718655261
Atomization energy at 298.15 K (kcal/mol): -1687.7180859681
Atomization enthalpy at 298.15 K (kcal/mol): -1696.608005971
Atomization free energy at 298.15 K (kcal/mol): -1570.596668663