Molecule SMILES: CC(C)(C)C1=CCCC1
Rotational constants A, B, C (GHz): 2.80538, 1.1134, 0.9887
Dipole moment mu (Debye): 0.1954
Isotropic polarizability alpha (Bohr^3): 94.87
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1387.3254
Zero-point vibrational energy (Hartree): 0.228639
Internal energy at 0 K (Hartree): -352.386135
Internal energy at 298.15 K (Hartree): -352.376069
Enthalpy at 298.15 K (Hartree): -352.375125
Free energy at 298.15 K (Hartree): -352.420688
Heat capacity at 298.15 K (cal/mol K): 39.103
Atomization energy at 0 K (kcal/mol): -2359.9477698711
Atomization energy at 298.15 K (kcal/mol): -2375.8507304581
Atomization enthalpy at 298.15 K (kcal/mol): -2390.077614506
Atomization free energy at 298.15 K (kcal/mol): -2192.518328527