Molecule SMILES: CC12NC3CC1OC23
Rotational constants A, B, C (GHz): 3.37682, 2.576, 2.049
Dipole moment mu (Debye): 1.1974
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 736.475
Zero-point vibrational energy (Hartree): 0.144249
Internal energy at 0 K (Hartree): -363.807191
Internal energy at 298.15 K (Hartree): -363.801027
Enthalpy at 298.15 K (Hartree): -363.800083
Free energy at 298.15 K (Hartree): -363.837027
Heat capacity at 298.15 K (cal/mol K): 25.573
Atomization energy at 0 K (kcal/mol): -1616.251085958
Atomization energy at 298.15 K (kcal/mol): -1627.492282184
Atomization enthalpy at 298.15 K (kcal/mol): -1636.975825701
Atomization free energy at 298.15 K (kcal/mol): -1501.223038677