Molecule SMILES: CC(OC1CC1C)C#N
Rotational constants A, B, C (GHz): 2.95808, 0.96443, 0.82151
Dipole moment mu (Debye): 3.4056
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1465.7122
Zero-point vibrational energy (Hartree): 0.168672
Internal energy at 0 K (Hartree): -403.143717
Internal energy at 298.15 K (Hartree): -403.133676
Enthalpy at 298.15 K (Hartree): -403.132732
Free energy at 298.15 K (Hartree): -403.179402
Heat capacity at 298.15 K (cal/mol K): 36.015
Atomization energy at 0 K (kcal/mol): -1923.23350883
Atomization energy at 298.15 K (kcal/mol): -1934.708138404
Atomization enthalpy at 298.15 K (kcal/mol): -1945.970042427
Atomization free energy at 298.15 K (kcal/mol): -1789.377681513