Molecule SMILES: CC1C=C(NC1=O)C#N
Rotational constants A, B, C (GHz): 3.55148, 1.12064, 0.89085
Dipole moment mu (Debye): 2.3058
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1241.0567
Zero-point vibrational energy (Hartree): 0.112862
Internal energy at 0 K (Hartree): -416.871496
Internal energy at 298.15 K (Hartree): -416.863174
Enthalpy at 298.15 K (Hartree): -416.86223
Free energy at 298.15 K (Hartree): -416.904681
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1604.493449825
Atomization energy at 298.15 K (kcal/mol): -1612.6033761411
Atomization enthalpy at 298.15 K (kcal/mol): -1620.9003001391
Atomization free energy at 298.15 K (kcal/mol): -1502.188147519