Molecule SMILES: CC12CN3C1C2C3(C)C
Rotational constants A, B, C (GHz): 3.18089, 1.37909, 1.30403
Dipole moment mu (Debye): 1.6918
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1126.1579
Zero-point vibrational energy (Hartree): 0.193334
Internal energy at 0 K (Hartree): -367.149878
Internal energy at 298.15 K (Hartree): -367.141098
Enthalpy at 298.15 K (Hartree): -367.140154
Free energy at 298.15 K (Hartree): -367.182351
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -2063.432824628
Atomization energy at 298.15 K (kcal/mol): -2077.4764760481
Atomization enthalpy at 298.15 K (kcal/mol): -2089.924372081
Atomization free energy at 298.15 K (kcal/mol): -1914.446500303