Molecule SMILES: CC12CC(CO1)N1CC21
Rotational constants A, B, C (GHz): 2.56184, 1.96328, 1.67156
Dipole moment mu (Debye): 0.7348
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 929.4119
Zero-point vibrational energy (Hartree): 0.173442
Internal energy at 0 K (Hartree): -403.122656
Internal energy at 298.15 K (Hartree): -403.115642
Enthalpy at 298.15 K (Hartree): -403.114698
Free energy at 298.15 K (Hartree): -403.153418
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1910.0175417811
Atomization energy at 298.15 K (kcal/mol): -1923.391641098
Atomization enthalpy at 298.15 K (kcal/mol): -1934.653545121
Atomization free energy at 298.15 K (kcal/mol): -1773.0724876571