Molecule SMILES: CC(C)OC1CN=CO1
Rotational constants A, B, C (GHz): 3.72813, 1.01484, 0.86388
Dipole moment mu (Debye): 2.4157
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1382.573
Zero-point vibrational energy (Hartree): 0.170299
Internal energy at 0 K (Hartree): -440.307382
Internal energy at 298.15 K (Hartree): -440.298164
Enthalpy at 298.15 K (Hartree): -440.29722
Free energy at 298.15 K (Hartree): -440.342306
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1889.2589165521
Atomization energy at 298.15 K (kcal/mol): -1901.249358524
Atomization enthalpy at 298.15 K (kcal/mol): -1912.511262547
Atomization free energy at 298.15 K (kcal/mol): -1754.669531214