Molecule SMILES: CC12C3N1C1CC3(C)C21
Rotational constants A, B, C (GHz): 3.00402, 1.7191, 1.39041
Dipole moment mu (Debye): 1.8209
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1016.5216
Zero-point vibrational energy (Hartree): 0.171195
Internal energy at 0 K (Hartree): -365.94187
Internal energy at 298.15 K (Hartree): -365.934176
Enthalpy at 298.15 K (Hartree): -365.933232
Free energy at 298.15 K (Hartree): -365.973403
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1933.24855247
Atomization energy at 298.15 K (kcal/mol): -1946.196573176
Atomization enthalpy at 298.15 K (kcal/mol): -1957.458477199
Atomization free energy at 298.15 K (kcal/mol): -1797.043331457