Molecule SMILES: CCCCc1ccc[nH]1
Rotational constants A, B, C (GHz): 5.09968, 0.65786, 0.62934
Dipole moment mu (Debye): 1.8786
Isotropic polarizability alpha (Bohr^3): 90.3
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1868.5873
Zero-point vibrational energy (Hartree): 0.195354
Internal energy at 0 K (Hartree): -367.262402
Internal energy at 298.15 K (Hartree): -367.252812
Enthalpy at 298.15 K (Hartree): -367.251867
Free energy at 298.15 K (Hartree): -367.298061
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -2134.0426473441
Atomization energy at 298.15 K (kcal/mol): -2147.5780164741
Atomization enthalpy at 298.15 K (kcal/mol): -2160.025284998
Atomization free energy at 298.15 K (kcal/mol): -1987.0555666931