Molecule SMILES: OC(C#N)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.99335, 1.38599, 1.13771
Dipole moment mu (Debye): 4.6618
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1073.8677
Zero-point vibrational energy (Hartree): 0.123587
Internal energy at 0 K (Hartree): -437.817878
Internal energy at 298.15 K (Hartree): -437.809876
Enthalpy at 298.15 K (Hartree): -437.808931
Free energy at 298.15 K (Hartree): -437.850803
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1582.7759908441
Atomization energy at 298.15 K (kcal/mol): -1591.975272784
Atomization enthalpy at 298.15 K (kcal/mol): -1600.864565278
Atomization free energy at 298.15 K (kcal/mol): -1473.674138559