Molecule SMILES: O=C1C=C2CCC3C1C23
Rotational constants A, B, C (GHz): 3.39596, 1.62202, 1.39184
Dipole moment mu (Debye): 4.2061
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 950.9209
Zero-point vibrational energy (Hartree): 0.13883
Internal energy at 0 K (Hartree): -384.679886
Internal energy at 298.15 K (Hartree): -384.673426
Enthalpy at 298.15 K (Hartree): -384.672482
Free energy at 298.15 K (Hartree): -384.710554
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1781.4647930231
Atomization energy at 298.15 K (kcal/mol): -1792.5215016031
Atomization enthalpy at 298.15 K (kcal/mol): -1802.004417611
Atomization free energy at 298.15 K (kcal/mol): -1664.8253026301