Molecule SMILES: CN1C2C3OC3(C)C12
Rotational constants A, B, C (GHz): 3.53142, 2.10579, 1.67329
Dipole moment mu (Debye): 1.7877
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 826.1509
Zero-point vibrational energy (Hartree): 0.141067
Internal energy at 0 K (Hartree): -363.782606
Internal energy at 298.15 K (Hartree): -363.775221
Enthalpy at 298.15 K (Hartree): -363.774277
Free energy at 298.15 K (Hartree): -363.81377
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -1600.823777193
Atomization energy at 298.15 K (kcal/mol): -1611.29878493
Atomization enthalpy at 298.15 K (kcal/mol): -1620.782328447
Atomization free energy at 298.15 K (kcal/mol): -1486.629061864