Molecule SMILES: CCCc1ccco1
Rotational constants A, B, C (GHz): 6.44529, 1.06719, 0.97414
Dipole moment mu (Debye): 0.452
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1233
Zero-point vibrational energy (Hartree): 0.154526
Internal energy at 0 K (Hartree): -347.844401
Internal energy at 298.15 K (Hartree): -347.836471
Enthalpy at 298.15 K (Hartree): -347.835527
Free energy at 298.15 K (Hartree): -347.877396
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -1788.2048671921
Atomization energy at 298.15 K (kcal/mol): -1799.2270627771
Atomization enthalpy at 298.15 K (kcal/mol): -1809.303602299
Atomization free energy at 298.15 K (kcal/mol): -1668.781746875