Molecule SMILES: CC1=CC2(C)NC2CC1
Rotational constants A, B, C (GHz): 2.58877, 1.40071, 1.06533
Dipole moment mu (Debye): 1.5319
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1239.2053
Zero-point vibrational energy (Hartree): 0.195117
Internal energy at 0 K (Hartree): -367.216273
Internal energy at 298.15 K (Hartree): -367.207375
Enthalpy at 298.15 K (Hartree): -367.206431
Free energy at 298.15 K (Hartree): -367.24934
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -2105.096284683
Atomization energy at 298.15 K (kcal/mol): -2119.0658900411
Atomization enthalpy at 298.15 K (kcal/mol): -2131.513786074
Atomization free energy at 298.15 K (kcal/mol): -1956.4827007041