Molecule SMILES: CC12NC1C1CC(O)C21
Rotational constants A, B, C (GHz): 2.6709, 1.6294, 1.36988
Dipole moment mu (Debye): 3.2813
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1034.9628
Zero-point vibrational energy (Hartree): 0.172086
Internal energy at 0 K (Hartree): -403.08603
Internal energy at 298.15 K (Hartree): -403.078238
Enthalpy at 298.15 K (Hartree): -403.077293
Free energy at 298.15 K (Hartree): -403.117811
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1887.034397147
Atomization energy at 298.15 K (kcal/mol): -1899.9202944621
Atomization enthalpy at 298.15 K (kcal/mol): -1911.181570976
Atomization free energy at 298.15 K (kcal/mol): -1750.7287746941