Molecule SMILES: O=C1CC2CCC2CO1
Rotational constants A, B, C (GHz): 2.69491, 1.58402, 1.33546
Dipole moment mu (Debye): 4.437
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1027.2211
Zero-point vibrational energy (Hartree): 0.161779
Internal energy at 0 K (Hartree): -423.063978
Internal energy at 298.15 K (Hartree): -423.056464
Enthalpy at 298.15 K (Hartree): -423.05552
Free energy at 298.15 K (Hartree): -423.09637
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1885.4675071741
Atomization energy at 298.15 K (kcal/mol): -1897.639299247
Atomization enthalpy at 298.15 K (kcal/mol): -1908.308207265
Atomization free energy at 298.15 K (kcal/mol): -1756.2828568531