Molecule SMILES: CC(O)C1CC(C1)C#N
Rotational constants A, B, C (GHz): 4.46176, 0.80017, 0.72218
Dipole moment mu (Debye): 4.4649
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1556.7888
Zero-point vibrational energy (Hartree): 0.170299
Internal energy at 0 K (Hartree): -403.15676
Internal energy at 298.15 K (Hartree): -403.147194
Enthalpy at 298.15 K (Hartree): -403.14625
Free energy at 298.15 K (Hartree): -403.191546
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1931.4181087171
Atomization energy at 298.15 K (kcal/mol): -1943.1908050661
Atomization enthalpy at 298.15 K (kcal/mol): -1954.452709089
Atomization free energy at 298.15 K (kcal/mol): -1796.998150809