Molecule SMILES: CC1C2C3CC3(C)N12
Rotational constants A, B, C (GHz): 3.31675, 2.1883, 1.68815
Dipole moment mu (Debye): 1.6089
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 853.7295
Zero-point vibrational energy (Hartree): 0.165531
Internal energy at 0 K (Hartree): -327.868929
Internal energy at 298.15 K (Hartree): -327.861374
Enthalpy at 298.15 K (Hartree): -327.86043
Free energy at 298.15 K (Hartree): -327.900082
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1791.325469449
Atomization energy at 298.15 K (kcal/mol): -1803.4715336531
Atomization enthalpy at 298.15 K (kcal/mol): -1814.14106918
Atomization free energy at 298.15 K (kcal/mol): -1664.0089134211