Molecule SMILES: Cc1c[nH]cc1C(C)C
Rotational constants A, B, C (GHz): 2.38142, 1.33465, 0.97905
Dipole moment mu (Debye): 1.6227
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1310.4101
Zero-point vibrational energy (Hartree): 0.194163
Internal energy at 0 K (Hartree): -367.264658
Internal energy at 298.15 K (Hartree): -367.254769
Enthalpy at 298.15 K (Hartree): -367.253825
Free energy at 298.15 K (Hartree): -367.29941
Heat capacity at 298.15 K (cal/mol K): 37.215
Atomization energy at 0 K (kcal/mol): -2135.458307648
Atomization energy at 298.15 K (kcal/mol): -2148.8060515871
Atomization enthalpy at 298.15 K (kcal/mol): -2161.25394762
Atomization free energy at 298.15 K (kcal/mol): -1987.9020763341