Molecule SMILES: CC12C3C4C1CC2(C)N34
Rotational constants A, B, C (GHz): 2.22229, 2.11526, 1.75504
Dipole moment mu (Debye): 1.8119
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 938.2513
Zero-point vibrational energy (Hartree): 0.171098
Internal energy at 0 K (Hartree): -365.941967
Internal energy at 298.15 K (Hartree): -365.934282
Enthalpy at 298.15 K (Hartree): -365.933338
Free energy at 298.15 K (Hartree): -365.973422
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1933.309420843
Atomization energy at 298.15 K (kcal/mol): -1946.2630891301
Atomization enthalpy at 298.15 K (kcal/mol): -1957.524993153
Atomization free energy at 298.15 K (kcal/mol): -1797.0552541281