Molecule SMILES: CC12CC1C1NC21
Rotational constants A, B, C (GHz): 5.11332, 2.65369, 2.29443
Dipole moment mu (Debye): 1.6661
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 647.7511
Zero-point vibrational energy (Hartree): 0.137174
Internal energy at 0 K (Hartree): -288.5546
Internal energy at 298.15 K (Hartree): -288.548456
Enthalpy at 298.15 K (Hartree): -288.547512
Free energy at 298.15 K (Hartree): -288.584003
Heat capacity at 298.15 K (cal/mol K): 24.783
Atomization energy at 0 K (kcal/mol): -1498.27186385
Atomization energy at 298.15 K (kcal/mol): -1508.637057512
Atomization enthalpy at 298.15 K (kcal/mol): -1517.528232533
Atomization free energy at 298.15 K (kcal/mol): -1392.355247249