Molecule SMILES: CN=COCC#C
Rotational constants A, B, C (GHz): 19.681, 0.95161, 0.9181
Dipole moment mu (Debye): 2.8308
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1212.9401
Zero-point vibrational energy (Hartree): 0.110223
Internal energy at 0 K (Hartree): -324.52558
Internal energy at 298.15 K (Hartree): -324.517269
Enthalpy at 298.15 K (Hartree): -324.516325
Free energy at 298.15 K (Hartree): -324.559569
Heat capacity at 298.15 K (cal/mol K): 27.529
Atomization energy at 0 K (kcal/mol): -1343.728319821
Atomization energy at 298.15 K (kcal/mol): -1350.955968483
Atomization enthalpy at 298.15 K (kcal/mol): -1358.661151494
Atomization free energy at 298.15 K (kcal/mol): -1253.804397594