Molecule SMILES: C1CC2CC3CC1C2O3
Rotational constants A, B, C (GHz): 2.74753, 1.93652, 1.64801
Dipole moment mu (Debye): 1.4533
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 930.0576
Zero-point vibrational energy (Hartree): 0.188448
Internal energy at 0 K (Hartree): -387.126016
Internal energy at 298.15 K (Hartree): -387.119538
Enthalpy at 298.15 K (Hartree): -387.118594
Free energy at 298.15 K (Hartree): -387.156842
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -2060.7301433651
Atomization energy at 298.15 K (kcal/mol): -2075.3297677591
Atomization enthalpy at 298.15 K (kcal/mol): -2087.184667787
Atomization free energy at 298.15 K (kcal/mol): -1917.4478758501