Molecule SMILES: COC1(C)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.93165, 1.21987, 1.01519
Dipole moment mu (Debye): 5.608
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1223.7368
Zero-point vibrational energy (Hartree): 0.156992
Internal energy at 0 K (Hartree): -419.189998
Internal energy at 298.15 K (Hartree): -419.179895
Enthalpy at 298.15 K (Hartree): -419.17895
Free energy at 298.15 K (Hartree): -419.224538
Heat capacity at 298.15 K (cal/mol K): 36.974
Atomization energy at 0 K (kcal/mol): -1803.6710815151
Atomization energy at 298.15 K (kcal/mol): -1814.2176252781
Atomization enthalpy at 298.15 K (kcal/mol): -1824.885905787
Atomization free energy at 298.15 K (kcal/mol): -1675.47413036