Molecule SMILES: CCc1ccc([nH]1)CC
Rotational constants A, B, C (GHz): 2.97373, 0.97844, 0.80511
Dipole moment mu (Debye): 1.7645
Isotropic polarizability alpha (Bohr^3): 91.87
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1537.2052
Zero-point vibrational energy (Hartree): 0.194663
Internal energy at 0 K (Hartree): -367.26864
Internal energy at 298.15 K (Hartree): -367.258719
Enthalpy at 298.15 K (Hartree): -367.257775
Free energy at 298.15 K (Hartree): -367.30445
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -2137.9570484861
Atomization energy at 298.15 K (kcal/mol): -2151.2847121371
Atomization enthalpy at 298.15 K (kcal/mol): -2163.73260817
Atomization free energy at 298.15 K (kcal/mol): -1991.064721694