Molecule SMILES: CC1OCC1(C)OC=N
Rotational constants A, B, C (GHz): 3.08395, 1.02122, 0.96441
Dipole moment mu (Debye): 2.691
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1332.6457
Zero-point vibrational energy (Hartree): 0.168521
Internal energy at 0 K (Hartree): -440.267735
Internal energy at 298.15 K (Hartree): -440.257974
Enthalpy at 298.15 K (Hartree): -440.25703
Free energy at 298.15 K (Hartree): -440.302588
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -1864.3800672291
Atomization energy at 298.15 K (kcal/mol): -1876.029771814
Atomization enthalpy at 298.15 K (kcal/mol): -1887.291675837
Atomization free energy at 298.15 K (kcal/mol): -1729.7461287521