Molecule SMILES: CC1C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 3.20202, 1.55576, 1.42409
Dipole moment mu (Debye): 2.5665
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 932.0289
Zero-point vibrational energy (Hartree): 0.116875
Internal energy at 0 K (Hartree): -399.786947
Internal energy at 298.15 K (Hartree): -399.778379
Enthalpy at 298.15 K (Hartree): -399.777435
Free energy at 298.15 K (Hartree): -399.81979
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1467.2145609131
Atomization energy at 298.15 K (kcal/mol): -1475.169492506
Atomization enthalpy at 298.15 K (kcal/mol): -1483.4670440131
Atomization free energy at 298.15 K (kcal/mol): -1367.188371295