Molecule SMILES: Cc1ncc(o1)C(C)C
Rotational constants A, B, C (GHz): 3.2552, 1.04782, 0.96405
Dipole moment mu (Debye): 1.7865
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1353.3312
Zero-point vibrational energy (Hartree): 0.170289
Internal energy at 0 K (Hartree): -403.206509
Internal energy at 298.15 K (Hartree): -403.196983
Enthalpy at 298.15 K (Hartree): -403.196039
Free energy at 298.15 K (Hartree): -403.241314
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -1962.636053958
Atomization energy at 298.15 K (kcal/mol): -1974.433850667
Atomization enthalpy at 298.15 K (kcal/mol): -1985.69575469
Atomization free energy at 298.15 K (kcal/mol): -1828.2280187211