Molecule SMILES: C1CC2(CCC3NC23)O1
Rotational constants A, B, C (GHz): 3.35782, 1.39443, 1.25672
Dipole moment mu (Debye): 1.0299
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1079.3628
Zero-point vibrational energy (Hartree): 0.173297
Internal energy at 0 K (Hartree): -403.120438
Internal energy at 298.15 K (Hartree): -403.11279
Enthalpy at 298.15 K (Hartree): -403.111845
Free energy at 298.15 K (Hartree): -403.152871
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1908.625726819
Atomization energy at 298.15 K (kcal/mol): -1921.6019854301
Atomization enthalpy at 298.15 K (kcal/mol): -1932.863261944
Atomization free energy at 298.15 K (kcal/mol): -1772.7292402341