Molecule SMILES: OC1C2CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.43262, 1.5666, 1.49752
Dipole moment mu (Debye): 1.1935
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 949.9323
Zero-point vibrational energy (Hartree): 0.162423
Internal energy at 0 K (Hartree): -422.957962
Internal energy at 298.15 K (Hartree): -422.951342
Enthalpy at 298.15 K (Hartree): -422.950398
Free energy at 298.15 K (Hartree): -422.988453
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1818.9415130301
Atomization energy at 298.15 K (kcal/mol): -1831.6742981491
Atomization enthalpy at 298.15 K (kcal/mol): -1842.343206167
Atomization free energy at 298.15 K (kcal/mol): -1688.5639681