Molecule SMILES: O=C1C2CCC1CCC2
Rotational constants A, B, C (GHz): 2.07577, 1.75703, 1.7038
Dipole moment mu (Debye): 2.9663
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1000.3511
Zero-point vibrational energy (Hartree): 0.186814
Internal energy at 0 K (Hartree): -387.142626
Internal energy at 298.15 K (Hartree): -387.135212
Enthalpy at 298.15 K (Hartree): -387.134268
Free energy at 298.15 K (Hartree): -387.17419
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -2071.1530678551
Atomization energy at 298.15 K (kcal/mol): -2085.1653438251
Atomization enthalpy at 298.15 K (kcal/mol): -2097.020243853
Atomization free energy at 298.15 K (kcal/mol): -1928.333901982