Molecule SMILES: Cc1cnc(o1)C(C)C
Rotational constants A, B, C (GHz): 3.6948, 1.05728, 0.88192
Dipole moment mu (Debye): 1.7088
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1387.734
Zero-point vibrational energy (Hartree): 0.170288
Internal energy at 0 K (Hartree): -403.206618
Internal energy at 298.15 K (Hartree): -403.197113
Enthalpy at 298.15 K (Hartree): -403.196168
Free energy at 298.15 K (Hartree): -403.24154
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1962.704452439
Atomization energy at 298.15 K (kcal/mol): -1974.5154268371
Atomization enthalpy at 298.15 K (kcal/mol): -1985.776703351
Atomization free energy at 298.15 K (kcal/mol): -1828.369835755