Molecule SMILES: CC1=CCC=CC=C1
Rotational constants A, B, C (GHz): 3.50648, 1.90343, 1.35927
Dipole moment mu (Debye): 0.2514
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 944.9674
Zero-point vibrational energy (Hartree): 0.155358
Internal energy at 0 K (Hartree): -310.694947
Internal energy at 298.15 K (Hartree): -310.687601
Enthalpy at 298.15 K (Hartree): -310.686657
Free energy at 298.15 K (Hartree): -310.726092
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1831.096989869
Atomization energy at 298.15 K (kcal/mol): -1842.486278219
Atomization enthalpy at 298.15 K (kcal/mol): -1852.562817741
Atomization free energy at 298.15 K (kcal/mol): -1710.769001574