Molecule SMILES: Cc1ccc(o1)C2CC2
Rotational constants A, B, C (GHz): 3.61917, 1.12346, 0.92494
Dipole moment mu (Debye): 0.0223
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1310.442
Zero-point vibrational energy (Hartree): 0.159681
Internal energy at 0 K (Hartree): -385.920469
Internal energy at 298.15 K (Hartree): -385.912005
Enthalpy at 298.15 K (Hartree): -385.91106
Free energy at 298.15 K (Hartree): -385.954032
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1932.0901708561
Atomization energy at 298.15 K (kcal/mol): -1943.6664568881
Atomization enthalpy at 298.15 K (kcal/mol): -1954.334737397
Atomization free energy at 298.15 K (kcal/mol): -1803.896357246