Molecule SMILES: CC(C)(C)c1c[nH]cn1
Rotational constants A, B, C (GHz): 3.07798, 1.21864, 1.08078
Dipole moment mu (Debye): 3.3227
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1227.6248
Zero-point vibrational energy (Hartree): 0.182991
Internal energy at 0 K (Hartree): -383.324409
Internal energy at 298.15 K (Hartree): -383.315179
Enthalpy at 298.15 K (Hartree): -383.314235
Free energy at 298.15 K (Hartree): -383.35801
Heat capacity at 298.15 K (cal/mol K): 35.687
Atomization energy at 0 K (kcal/mol): -2024.3484265631
Atomization energy at 298.15 K (kcal/mol): -2037.2205186801
Atomization enthalpy at 298.15 K (kcal/mol): -2049.075418708
Atomization free energy at 298.15 K (kcal/mol): -1882.4473063571