Molecule SMILES: Cc1cc(n(c1C)C)C
Rotational constants A, B, C (GHz): 2.33629, 1.51208, 0.93944
Dipole moment mu (Debye): 1.8564
Isotropic polarizability alpha (Bohr^3): 92.66
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1316.4567
Zero-point vibrational energy (Hartree): 0.19273
Internal energy at 0 K (Hartree): -367.268936
Internal energy at 298.15 K (Hartree): -367.258224
Enthalpy at 298.15 K (Hartree): -367.257279
Free energy at 298.15 K (Hartree): -367.305616
Heat capacity at 298.15 K (cal/mol K): 37.934
Atomization energy at 0 K (kcal/mol): -2138.14279115
Atomization energy at 298.15 K (kcal/mol): -2150.974095182
Atomization enthalpy at 298.15 K (kcal/mol): -2163.421363706
Atomization free energy at 298.15 K (kcal/mol): -1991.796397188