Molecule SMILES: O=C1OC2(CC12)C1CC1
Rotational constants A, B, C (GHz): 3.34908, 1.28508, 1.08865
Dipole moment mu (Debye): 4.3002
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1130.3775
Zero-point vibrational energy (Hartree): 0.135877
Internal energy at 0 K (Hartree): -421.812311
Internal energy at 298.15 K (Hartree): -421.804649
Enthalpy at 298.15 K (Hartree): -421.803705
Free energy at 298.15 K (Hartree): -421.844905
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1727.8868195851
Atomization energy at 298.15 K (kcal/mol): -1738.188634838
Atomization enthalpy at 298.15 K (kcal/mol): -1747.671550846
Atomization free energy at 298.15 K (kcal/mol): -1612.199887854