Molecule SMILES: CCCC1=C(CCC1)C
Rotational constants A, B, C (GHz): 2.64868, 0.94711, 0.75215
Dipole moment mu (Debye): 0.1191
Isotropic polarizability alpha (Bohr^3): 97.38
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1651.4565
Zero-point vibrational energy (Hartree): 0.228826
Internal energy at 0 K (Hartree): -352.392807
Internal energy at 298.15 K (Hartree): -352.38234
Enthalpy at 298.15 K (Hartree): -352.381396
Free energy at 298.15 K (Hartree): -352.428879
Heat capacity at 298.15 K (cal/mol K): 38.508
Atomization energy at 0 K (kcal/mol): -2364.134509919
Atomization energy at 298.15 K (kcal/mol): -2379.7858393971
Atomization enthalpy at 298.15 K (kcal/mol): -2394.012723445
Atomization free energy at 298.15 K (kcal/mol): -2197.6582547461