Molecule SMILES: Cc1cc(oc1)C(C)C
Rotational constants A, B, C (GHz): 3.97532, 0.91648, 0.89387
Dipole moment mu (Debye): 0.5998
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1458.4322
Zero-point vibrational energy (Hartree): 0.181636
Internal energy at 0 K (Hartree): -387.13942
Internal energy at 298.15 K (Hartree): -387.129704
Enthalpy at 298.15 K (Hartree): -387.12876
Free energy at 298.15 K (Hartree): -387.174242
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -2069.141274001
Atomization energy at 298.15 K (kcal/mol): -2081.7090242531
Atomization enthalpy at 298.15 K (kcal/mol): -2093.563924281
Atomization free energy at 298.15 K (kcal/mol): -1928.3665324501