Molecule SMILES: CC1=C(CNC1=O)C#N
Rotational constants A, B, C (GHz): 3.11589, 1.30419, 0.92996
Dipole moment mu (Debye): 2.518
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1174.2142
Zero-point vibrational energy (Hartree): 0.113074
Internal energy at 0 K (Hartree): -416.883918
Internal energy at 298.15 K (Hartree): -416.875356
Enthalpy at 298.15 K (Hartree): -416.874412
Free energy at 298.15 K (Hartree): -416.917529
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1612.288366623
Atomization energy at 298.15 K (kcal/mol): -1620.2476907791
Atomization enthalpy at 298.15 K (kcal/mol): -1628.5446147771
Atomization free energy at 298.15 K (kcal/mol): -1510.250383151