Molecule SMILES: CC1OC1C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.13726, 1.41818, 1.18572
Dipole moment mu (Debye): 4.6094
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1165.9293
Zero-point vibrational energy (Hartree): 0.157176
Internal energy at 0 K (Hartree): -419.192463
Internal energy at 298.15 K (Hartree): -419.182422
Enthalpy at 298.15 K (Hartree): -419.181478
Free energy at 298.15 K (Hartree): -419.2274
Heat capacity at 298.15 K (cal/mol K): 36.562
Atomization energy at 0 K (kcal/mol): -1805.2178912
Atomization energy at 298.15 K (kcal/mol): -1815.803340521
Atomization enthalpy at 298.15 K (kcal/mol): -1826.472248539
Atomization free energy at 298.15 K (kcal/mol): -1677.2700611181