Molecule SMILES: C1CC23OC2CN=C3O1
Rotational constants A, B, C (GHz): 3.2233, 1.82606, 1.31966
Dipole moment mu (Debye): 3.7405
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 940.4653
Zero-point vibrational energy (Hartree): 0.126783
Internal energy at 0 K (Hartree): -437.876184
Internal energy at 298.15 K (Hartree): -437.869572
Enthalpy at 298.15 K (Hartree): -437.868628
Free energy at 298.15 K (Hartree): -437.90709
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1619.3635305981
Atomization energy at 298.15 K (kcal/mol): -1629.435050048
Atomization enthalpy at 298.15 K (kcal/mol): -1638.324970051
Atomization free energy at 298.15 K (kcal/mol): -1508.994737642