Molecule SMILES: CC1(O)COC1CC#N
Rotational constants A, B, C (GHz): 3.20713, 0.98184, 0.91103
Dipole moment mu (Debye): 6.39
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1326.2737
Zero-point vibrational energy (Hartree): 0.145539
Internal energy at 0 K (Hartree): -439.079649
Internal energy at 298.15 K (Hartree): -439.070204
Enthalpy at 298.15 K (Hartree): -439.06926
Free energy at 298.15 K (Hartree): -439.114309
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1746.6970293691
Atomization energy at 298.15 K (kcal/mol): -1756.76792131
Atomization enthalpy at 298.15 K (kcal/mol): -1766.843833323
Atomization free energy at 298.15 K (kcal/mol): -1625.312943427