Molecule SMILES: CC1C(=N)OCC11CN1
Rotational constants A, B, C (GHz): 2.74298, 1.43863, 1.17845
Dipole moment mu (Debye): 2.7631
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1110.0233
Zero-point vibrational energy (Hartree): 0.160723
Internal energy at 0 K (Hartree): -419.202485
Internal energy at 298.15 K (Hartree): -419.19414
Enthalpy at 298.15 K (Hartree): -419.193196
Free energy at 298.15 K (Hartree): -419.235525
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1811.5067863981
Atomization energy at 298.15 K (kcal/mol): -1823.156490983
Atomization enthalpy at 298.15 K (kcal/mol): -1833.825399001
Atomization free energy at 298.15 K (kcal/mol): -1682.368571743