Molecule SMILES: O=C1C2CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.08665, 1.83926, 1.66692
Dipole moment mu (Debye): 4.1074
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 868.8127
Zero-point vibrational energy (Hartree): 0.138511
Internal energy at 0 K (Hartree): -421.784207
Internal energy at 298.15 K (Hartree): -421.778002
Enthalpy at 298.15 K (Hartree): -421.777058
Free energy at 298.15 K (Hartree): -421.814464
Heat capacity at 298.15 K (cal/mol K): 26.443
Atomization energy at 0 K (kcal/mol): -1710.2513066491
Atomization energy at 298.15 K (kcal/mol): -1721.4674025151
Atomization enthalpy at 298.15 K (kcal/mol): -1730.950318523
Atomization free energy at 298.15 K (kcal/mol): -1593.097886385