Molecule SMILES: CC1(CC#N)COC=N1
Rotational constants A, B, C (GHz): 3.4614, 1.11734, 1.05779
Dipole moment mu (Debye): 4.7733
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1170.6622
Zero-point vibrational energy (Hartree): 0.136252
Internal energy at 0 K (Hartree): -418.040109
Internal energy at 298.15 K (Hartree): -418.031548
Enthalpy at 298.15 K (Hartree): -418.030604
Free energy at 298.15 K (Hartree): -418.07411
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1709.957004928
Atomization energy at 298.15 K (kcal/mol): -1719.694062081
Atomization enthalpy at 298.15 K (kcal/mol): -1729.176978089
Atomization free energy at 298.15 K (kcal/mol): -1594.7927881941