Molecule SMILES: CC(O)C1CC(O1)C#N
Rotational constants A, B, C (GHz): 4.34026, 0.89273, 0.84692
Dipole moment mu (Debye): 3.2503
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1384.3665
Zero-point vibrational energy (Hartree): 0.14668
Internal energy at 0 K (Hartree): -439.079951
Internal energy at 298.15 K (Hartree): -439.070797
Enthalpy at 298.15 K (Hartree): -439.069853
Free energy at 298.15 K (Hartree): -439.114557
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1746.8865370871
Atomization energy at 298.15 K (kcal/mol): -1757.1400341471
Atomization enthalpy at 298.15 K (kcal/mol): -1767.21594616
Atomization free energy at 298.15 K (kcal/mol): -1625.4685656591