Molecule SMILES: CC1C(CO)OC1C#N
Rotational constants A, B, C (GHz): 2.25095, 1.25938, 1.08688
Dipole moment mu (Debye): 3.841
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1201.5349
Zero-point vibrational energy (Hartree): 0.146836
Internal energy at 0 K (Hartree): -439.07299
Internal energy at 298.15 K (Hartree): -439.063722
Enthalpy at 298.15 K (Hartree): -439.062778
Free energy at 298.15 K (Hartree): -439.10765
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1742.5184469381
Atomization energy at 298.15 K (kcal/mol): -1752.700407972
Atomization enthalpy at 298.15 K (kcal/mol): -1762.776319985
Atomization free energy at 298.15 K (kcal/mol): -1621.134360996