Molecule SMILES: CC1(CCOC1=O)C#N
Rotational constants A, B, C (GHz): 2.07842, 1.6468, 1.42204
Dipole moment mu (Debye): 5.0191
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1013.8194
Zero-point vibrational energy (Hartree): 0.124716
Internal energy at 0 K (Hartree): -437.946758
Internal energy at 298.15 K (Hartree): -437.938442
Enthalpy at 298.15 K (Hartree): -437.937498
Free energy at 298.15 K (Hartree): -437.979736
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1663.6493507641
Atomization energy at 298.15 K (kcal/mol): -1672.651594878
Atomization enthalpy at 298.15 K (kcal/mol): -1681.5415148811
Atomization free energy at 298.15 K (kcal/mol): -1554.580756456