Molecule SMILES: CC12CC3(C)CC1N23
Rotational constants A, B, C (GHz): 4.14715, 1.87608, 1.62968
Dipole moment mu (Debye): 1.5723
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 881.773
Zero-point vibrational energy (Hartree): 0.165626
Internal energy at 0 K (Hartree): -327.888608
Internal energy at 298.15 K (Hartree): -327.881136
Enthalpy at 298.15 K (Hartree): -327.880191
Free energy at 298.15 K (Hartree): -327.919629
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1803.67421906
Atomization energy at 298.15 K (kcal/mol): -1815.8723665111
Atomization enthalpy at 298.15 K (kcal/mol): -1826.541274529
Atomization free energy at 298.15 K (kcal/mol): -1676.274831844