Molecule SMILES: CCCC1(C)CC=CC1
Rotational constants A, B, C (GHz): 3.2311, 0.90017, 0.87771
Dipole moment mu (Debye): 0.1161
Isotropic polarizability alpha (Bohr^3): 93.5
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1525.5062
Zero-point vibrational energy (Hartree): 0.228884
Internal energy at 0 K (Hartree): -352.380904
Internal energy at 298.15 K (Hartree): -352.370984
Enthalpy at 298.15 K (Hartree): -352.37004
Free energy at 298.15 K (Hartree): -352.415589
Heat capacity at 298.15 K (cal/mol K): 38.293
Atomization energy at 0 K (kcal/mol): -2356.665270292
Atomization energy at 298.15 K (kcal/mol): -2372.6598471931
Atomization enthalpy at 298.15 K (kcal/mol): -2386.886731241
Atomization free energy at 298.15 K (kcal/mol): -2189.3186601361