Molecule SMILES: Cc1c[nH]nc1C(C)C
Rotational constants A, B, C (GHz): 2.40089, 1.30209, 1.04061
Dipole moment mu (Debye): 2.0611
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1277.4862
Zero-point vibrational energy (Hartree): 0.182894
Internal energy at 0 K (Hartree): -383.310556
Internal energy at 298.15 K (Hartree): -383.300753
Enthalpy at 298.15 K (Hartree): -383.299809
Free energy at 298.15 K (Hartree): -383.346474
Heat capacity at 298.15 K (cal/mol K): 35.784
Atomization energy at 0 K (kcal/mol): -2015.655544386
Atomization energy at 298.15 K (kcal/mol): -2028.168073846
Atomization enthalpy at 298.15 K (kcal/mol): -2040.022973874
Atomization free energy at 298.15 K (kcal/mol): -1875.2083625331