Molecule SMILES: CC12CCN3C(CO1)C23
Rotational constants A, B, C (GHz): 2.50231, 1.97744, 1.61086
Dipole moment mu (Debye): 0.4301
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 944.3864
Zero-point vibrational energy (Hartree): 0.173088
Internal energy at 0 K (Hartree): -403.140095
Internal energy at 298.15 K (Hartree): -403.132705
Enthalpy at 298.15 K (Hartree): -403.131761
Free energy at 298.15 K (Hartree): -403.171557
Heat capacity at 298.15 K (cal/mol K): 30.165
Atomization energy at 0 K (kcal/mol): -1920.960671232
Atomization energy at 298.15 K (kcal/mol): -1934.098827165
Atomization enthalpy at 298.15 K (kcal/mol): -1945.360731188
Atomization free energy at 298.15 K (kcal/mol): -1784.454873408