Molecule SMILES: CC12C3CN1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.07662, 1.58469, 1.34069
Dipole moment mu (Debye): 1.5973
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1044.7032
Zero-point vibrational energy (Hartree): 0.171278
Internal energy at 0 K (Hartree): -365.926307
Internal energy at 298.15 K (Hartree): -365.918549
Enthalpy at 298.15 K (Hartree): -365.917604
Free energy at 298.15 K (Hartree): -365.958048
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1923.482629903
Atomization energy at 298.15 K (kcal/mol): -1936.390490033
Atomization enthalpy at 298.15 K (kcal/mol): -1947.651766547
Atomization free energy at 298.15 K (kcal/mol): -1787.4079307621