Molecule SMILES: CC(C)(C)c1cnc[nH]1
Rotational constants A, B, C (GHz): 3.0885, 1.2028, 1.0709
Dipole moment mu (Debye): 3.7068
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1233.2086
Zero-point vibrational energy (Hartree): 0.183093
Internal energy at 0 K (Hartree): -383.322322
Internal energy at 298.15 K (Hartree): -383.313053
Enthalpy at 298.15 K (Hartree): -383.312109
Free energy at 298.15 K (Hartree): -383.356112
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -2023.03881528
Atomization energy at 298.15 K (kcal/mol): -2035.8864345461
Atomization enthalpy at 298.15 K (kcal/mol): -2047.741334574
Atomization free energy at 298.15 K (kcal/mol): -1881.2562942751