Molecule SMILES: CCCC1CC=CC1
Rotational constants A, B, C (GHz): 5.53708, 0.9879, 0.88317
Dipole moment mu (Debye): 0.1523
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1374.3732
Zero-point vibrational energy (Hartree): 0.201066
Internal energy at 0 K (Hartree): -313.092791
Internal energy at 298.15 K (Hartree): -313.084102
Enthalpy at 298.15 K (Hartree): -313.083158
Free energy at 298.15 K (Hartree): -313.126483
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -2080.062440637
Atomization energy at 298.15 K (kcal/mol): -2094.163195376
Atomization enthalpy at 298.15 K (kcal/mol): -2106.611718918
Atomization free energy at 298.15 K (kcal/mol): -1934.5907942211