Molecule SMILES: O=CC1C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 3.35348, 1.22748, 1.06786
Dipole moment mu (Debye): 3.452
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1146.7105
Zero-point vibrational energy (Hartree): 0.134339
Internal energy at 0 K (Hartree): -421.768311
Internal energy at 298.15 K (Hartree): -421.760428
Enthalpy at 298.15 K (Hartree): -421.759484
Free energy at 298.15 K (Hartree): -421.800971
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1700.276423585
Atomization energy at 298.15 K (kcal/mol): -1710.4395593491
Atomization enthalpy at 298.15 K (kcal/mol): -1719.922475357
Atomization free energy at 298.15 K (kcal/mol): -1584.6309074481