Molecule SMILES: C1OC1C12C3CN1CC23
Rotational constants A, B, C (GHz): 3.55679, 1.36406, 1.31219
Dipole moment mu (Debye): 2.4599
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1037.1828
Zero-point vibrational energy (Hartree): 0.148993
Internal energy at 0 K (Hartree): -401.842399
Internal energy at 298.15 K (Hartree): -401.835253
Enthalpy at 298.15 K (Hartree): -401.834309
Free energy at 298.15 K (Hartree): -401.87433
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1734.4963718821
Atomization energy at 298.15 K (kcal/mol): -1746.0105345231
Atomization enthalpy at 298.15 K (kcal/mol): -1756.086446536
Atomization free energy at 298.15 K (kcal/mol): -1611.6558375511