Molecule SMILES: Cc1ccnn1C(C)C
Rotational constants A, B, C (GHz): 2.44229, 1.39274, 1.10725
Dipole moment mu (Debye): 2.4442
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1221.3273
Zero-point vibrational energy (Hartree): 0.182992
Internal energy at 0 K (Hartree): -383.310974
Internal energy at 298.15 K (Hartree): -383.301501
Enthalpy at 298.15 K (Hartree): -383.300557
Free energy at 298.15 K (Hartree): -383.345469
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -2015.917843148
Atomization energy at 298.15 K (kcal/mol): -2028.637450578
Atomization enthalpy at 298.15 K (kcal/mol): -2040.492350606
Atomization free energy at 298.15 K (kcal/mol): -1874.577715988