Molecule SMILES: CCC(C)C1=CCCC1
Rotational constants A, B, C (GHz): 3.25088, 0.8485, 0.83687
Dipole moment mu (Debye): 0.2086
Isotropic polarizability alpha (Bohr^3): 95.8
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1602.5304
Zero-point vibrational energy (Hartree): 0.229293
Internal energy at 0 K (Hartree): -352.385204
Internal energy at 298.15 K (Hartree): -352.374967
Enthalpy at 298.15 K (Hartree): -352.374023
Free energy at 298.15 K (Hartree): -352.420846
Heat capacity at 298.15 K (cal/mol K): 38.182
Atomization energy at 0 K (kcal/mol): -2359.363558992
Atomization energy at 298.15 K (kcal/mol): -2375.1592155401
Atomization enthalpy at 298.15 K (kcal/mol): -2389.386099588
Atomization free energy at 298.15 K (kcal/mol): -2192.617474949