Molecule SMILES: C1C2CCC1O2
Rotational constants A, B, C (GHz): 5.58407, 4.58758, 4.13652
Dipole moment mu (Debye): 1.6655
Isotropic polarizability alpha (Bohr^3): 52.01
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 437.149
Zero-point vibrational energy (Hartree): 0.122563
Internal energy at 0 K (Hartree): -270.411205
Internal energy at 298.15 K (Hartree): -270.406628
Enthalpy at 298.15 K (Hartree): -270.405684
Free energy at 298.15 K (Hartree): -270.438825
Heat capacity at 298.15 K (cal/mol K): 18.387
Atomization energy at 0 K (kcal/mol): -1324.409200238
Atomization energy at 298.15 K (kcal/mol): -1333.979967506
Atomization enthalpy at 298.15 K (kcal/mol): -1341.685778026
Atomization free energy at 298.15 K (kcal/mol): -1233.238417628