Molecule SMILES: O=C1CCC2=CCCC12
Rotational constants A, B, C (GHz): 2.7216, 1.61621, 1.09058
Dipole moment mu (Debye): 2.6297
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1114.1417
Zero-point vibrational energy (Hartree): 0.161201
Internal energy at 0 K (Hartree): -385.937091
Internal energy at 298.15 K (Hartree): -385.92944
Enthalpy at 298.15 K (Hartree): -385.928496
Free energy at 298.15 K (Hartree): -385.969703
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1942.5206254541
Atomization energy at 298.15 K (kcal/mol): -1954.607076303
Atomization enthalpy at 298.15 K (kcal/mol): -1965.275984321
Atomization free energy at 298.15 K (kcal/mol): -1813.7300507851