Molecule SMILES: CC12CC3(C)CN1C23
Rotational constants A, B, C (GHz): 4.31408, 1.81169, 1.58994
Dipole moment mu (Debye): 1.7431
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 893.9474
Zero-point vibrational energy (Hartree): 0.165381
Internal energy at 0 K (Hartree): -327.87418
Internal energy at 298.15 K (Hartree): -327.866706
Enthalpy at 298.15 K (Hartree): -327.865762
Free energy at 298.15 K (Hartree): -327.905199
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1794.6205192081
Atomization energy at 298.15 K (kcal/mol): -1806.8174116411
Atomization enthalpy at 298.15 K (kcal/mol): -1817.486947168
Atomization free energy at 298.15 K (kcal/mol): -1667.219876974