Molecule SMILES: CC1C2OC1C2(C)C#N
Rotational constants A, B, C (GHz): 3.52673, 1.28287, 1.05995
Dipole moment mu (Debye): 5.238
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1158.0194
Zero-point vibrational energy (Hartree): 0.146091
Internal energy at 0 K (Hartree): -401.893831
Internal energy at 298.15 K (Hartree): -401.885219
Enthalpy at 298.15 K (Hartree): -401.884275
Free energy at 298.15 K (Hartree): -401.926651
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1766.77041477
Atomization energy at 298.15 K (kcal/mol): -1777.364649217
Atomization enthalpy at 298.15 K (kcal/mol): -1787.44056123
Atomization free energy at 298.15 K (kcal/mol): -1644.48773594