Molecule SMILES: COCC1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.79396, 0.76718, 0.72342
Dipole moment mu (Debye): 4.6836
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1629.5733
Zero-point vibrational energy (Hartree): 0.169039
Internal energy at 0 K (Hartree): -403.142065
Internal energy at 298.15 K (Hartree): -403.131865
Enthalpy at 298.15 K (Hartree): -403.130921
Free energy at 298.15 K (Hartree): -403.177792
Heat capacity at 298.15 K (cal/mol K): 36.02
Atomization energy at 0 K (kcal/mol): -1922.1968639621
Atomization energy at 298.15 K (kcal/mol): -1933.571719605
Atomization enthalpy at 298.15 K (kcal/mol): -1944.833623628
Atomization free energy at 298.15 K (kcal/mol): -1788.367392023