Molecule SMILES: CC1C(NC=O)C1C#N
Rotational constants A, B, C (GHz): 2.74074, 1.15753, 1.0112
Dipole moment mu (Debye): 1.8925
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1212.307
Zero-point vibrational energy (Hartree): 0.13528
Internal energy at 0 K (Hartree): -418.036609
Internal energy at 298.15 K (Hartree): -418.027247
Enthalpy at 298.15 K (Hartree): -418.026303
Free energy at 298.15 K (Hartree): -418.071912
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1707.760723428
Atomization energy at 298.15 K (kcal/mol): -1716.995145872
Atomization enthalpy at 298.15 K (kcal/mol): -1726.47806188
Atomization free energy at 298.15 K (kcal/mol): -1593.413523412