Molecule SMILES: C1CC1C12NC3C1OC23
Rotational constants A, B, C (GHz): 3.75509, 1.31841, 1.19826
Dipole moment mu (Debye): 1.49
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1078.3632
Zero-point vibrational energy (Hartree): 0.148032
Internal energy at 0 K (Hartree): -401.813725
Internal energy at 298.15 K (Hartree): -401.806502
Enthalpy at 298.15 K (Hartree): -401.805558
Free energy at 298.15 K (Hartree): -401.845745
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1716.503178816
Atomization energy at 298.15 K (kcal/mol): -1727.9690232641
Atomization enthalpy at 298.15 K (kcal/mol): -1738.044935277
Atomization free energy at 298.15 K (kcal/mol): -1593.7184927861