Molecule SMILES: COC=NC1CC1(C)O
Rotational constants A, B, C (GHz): 4.19169, 0.67719, 0.66025
Dipole moment mu (Debye): 1.6558
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1788.4394
Zero-point vibrational energy (Hartree): 0.167183
Internal energy at 0 K (Hartree): -440.262339
Internal energy at 298.15 K (Hartree): -440.251788
Enthalpy at 298.15 K (Hartree): -440.250844
Free energy at 298.15 K (Hartree): -440.298723
Heat capacity at 298.15 K (cal/mol K): 37.402
Atomization energy at 0 K (kcal/mol): -1860.994028665
Atomization energy at 298.15 K (kcal/mol): -1872.14800114
Atomization enthalpy at 298.15 K (kcal/mol): -1883.409905163
Atomization free energy at 298.15 K (kcal/mol): -1727.320806467