Molecule SMILES: CC(C)Cc1c[nH]nc1
Rotational constants A, B, C (GHz): 4.014, 0.86448, 0.8188
Dipole moment mu (Debye): 2.1088
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1496.7282
Zero-point vibrational energy (Hartree): 0.183787
Internal energy at 0 K (Hartree): -383.304088
Internal energy at 298.15 K (Hartree): -383.294794
Enthalpy at 298.15 K (Hartree): -383.29385
Free energy at 298.15 K (Hartree): -383.339023
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -2011.596816174
Atomization energy at 298.15 K (kcal/mol): -2024.4287477151
Atomization enthalpy at 298.15 K (kcal/mol): -2036.283647743
Atomization free energy at 298.15 K (kcal/mol): -1870.5327929741