Molecule SMILES: CC1=CCCC(C1)(C)C
Rotational constants A, B, C (GHz): 2.35688, 1.32388, 1.06447
Dipole moment mu (Debye): 0.1358
Isotropic polarizability alpha (Bohr^3): 94.69
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1312.7928
Zero-point vibrational energy (Hartree): 0.229055
Internal energy at 0 K (Hartree): -352.394856
Internal energy at 298.15 K (Hartree): -352.385118
Enthalpy at 298.15 K (Hartree): -352.384173
Free energy at 298.15 K (Hartree): -352.428393
Heat capacity at 298.15 K (cal/mol K): 38.826
Atomization energy at 0 K (kcal/mol): -2365.42027586
Atomization energy at 298.15 K (kcal/mol): -2381.5290593991
Atomization enthalpy at 298.15 K (kcal/mol): -2395.755315938
Atomization free energy at 298.15 K (kcal/mol): -2197.3532853721