Molecule SMILES: CC1C(O)C1NCC#N
Rotational constants A, B, C (GHz): 3.21244, 0.84783, 0.80334
Dipole moment mu (Debye): 5.6494
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1487.3933
Zero-point vibrational energy (Hartree): 0.158281
Internal energy at 0 K (Hartree): -419.182718
Internal energy at 298.15 K (Hartree): -419.172778
Enthalpy at 298.15 K (Hartree): -419.171834
Free energy at 298.15 K (Hartree): -419.218349
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1799.1028159951
Atomization energy at 298.15 K (kcal/mol): -1809.751643725
Atomization enthalpy at 298.15 K (kcal/mol): -1820.420551743
Atomization free energy at 298.15 K (kcal/mol): -1671.590477159