Molecule SMILES: CC1C(=O)NC=C1C#N
Rotational constants A, B, C (GHz): 3.36649, 1.24259, 0.95062
Dipole moment mu (Debye): 3.4371
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1163.1557
Zero-point vibrational energy (Hartree): 0.113536
Internal energy at 0 K (Hartree): -416.878862
Internal energy at 298.15 K (Hartree): -416.870668
Enthalpy at 298.15 K (Hartree): -416.869724
Free energy at 298.15 K (Hartree): -416.911874
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1609.1156811191
Atomization energy at 298.15 K (kcal/mol): -1617.305928587
Atomization enthalpy at 298.15 K (kcal/mol): -1625.602852585
Atomization free energy at 298.15 K (kcal/mol): -1506.7018197561