Molecule SMILES: CC1C(O)C2OC12C#N
Rotational constants A, B, C (GHz): 3.21606, 1.28253, 1.07577
Dipole moment mu (Debye): 2.7558
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1113.5635
Zero-point vibrational energy (Hartree): 0.123094
Internal energy at 0 K (Hartree): -437.85633
Internal energy at 298.15 K (Hartree): -437.847904
Enthalpy at 298.15 K (Hartree): -437.84696
Free energy at 298.15 K (Hartree): -437.889374
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1606.9049669121
Atomization energy at 298.15 K (kcal/mol): -1615.838185036
Atomization enthalpy at 298.15 K (kcal/mol): -1624.7281050391
Atomization free energy at 298.15 K (kcal/mol): -1497.877788198