Molecule SMILES: CCCC1=CC(C)CC1
Rotational constants A, B, C (GHz): 4.42007, 0.7115, 0.64998
Dipole moment mu (Debye): 0.3086
Isotropic polarizability alpha (Bohr^3): 97.17
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1870.1138
Zero-point vibrational energy (Hartree): 0.229
Internal energy at 0 K (Hartree): -352.388778
Internal energy at 298.15 K (Hartree): -352.37848
Enthalpy at 298.15 K (Hartree): -352.377536
Free energy at 298.15 K (Hartree): -352.424609
Heat capacity at 298.15 K (cal/mol K): 38.27
Atomization energy at 0 K (kcal/mol): -2361.606276158
Atomization energy at 298.15 K (kcal/mol): -2377.3636546571
Atomization enthalpy at 298.15 K (kcal/mol): -2391.590538705
Atomization free energy at 298.15 K (kcal/mol): -2194.978791316