Molecule SMILES: O=C1CCC2CCC2=C1
Rotational constants A, B, C (GHz): 3.42135, 1.31479, 1.00397
Dipole moment mu (Debye): 4.1205
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1179.9375
Zero-point vibrational energy (Hartree): 0.161304
Internal energy at 0 K (Hartree): -385.920515
Internal energy at 298.15 K (Hartree): -385.912971
Enthalpy at 298.15 K (Hartree): -385.912027
Free energy at 298.15 K (Hartree): -385.952549
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1932.1190362701
Atomization energy at 298.15 K (kcal/mol): -1944.2726305821
Atomization enthalpy at 298.15 K (kcal/mol): -1954.9415386
Atomization free energy at 298.15 K (kcal/mol): -1802.965761399