Molecule SMILES: C1C(=CC(=O)C1=O)C#N
Rotational constants A, B, C (GHz): 3.81778, 1.1099, 0.86451
Dipole moment mu (Debye): 1.2017
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.1319
HOMO-LUMO gap (Hartree): 0.1269
Electronic spatial extent r2 (Bohr^2): 1196.9271
Zero-point vibrational energy (Hartree): 0.077291
Internal energy at 0 K (Hartree): -435.53535
Internal energy at 298.15 K (Hartree): -435.527856
Enthalpy at 298.15 K (Hartree): -435.526911
Free energy at 298.15 K (Hartree): -435.567934
Heat capacity at 298.15 K (cal/mol K): 26.733
Atomization energy at 0 K (kcal/mol): -1406.1723679201
Atomization energy at 298.15 K (kcal/mol): -1412.1362134561
Atomization enthalpy at 298.15 K (kcal/mol): -1418.65352193
Atomization free energy at 298.15 K (kcal/mol): -1323.59845861