Molecule SMILES: CC1C(O)C1(N)CC#N
Rotational constants A, B, C (GHz): 2.99968, 1.04259, 0.9595
Dipole moment mu (Debye): 4.7139
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1301.0589
Zero-point vibrational energy (Hartree): 0.157781
Internal energy at 0 K (Hartree): -419.19722
Internal energy at 298.15 K (Hartree): -419.187027
Enthalpy at 298.15 K (Hartree): -419.186082
Free energy at 298.15 K (Hartree): -419.232399
Heat capacity at 298.15 K (cal/mol K): 36.764
Atomization energy at 0 K (kcal/mol): -1808.2029515131
Atomization energy at 298.15 K (kcal/mol): -1818.693019466
Atomization enthalpy at 298.15 K (kcal/mol): -1829.361299975
Atomization free energy at 298.15 K (kcal/mol): -1680.406978609