Molecule SMILES: CC12OC3C1C1CC1C23
Rotational constants A, B, C (GHz): 3.00444, 1.8273, 1.50391
Dipole moment mu (Debye): 1.8953
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 940.4577
Zero-point vibrational energy (Hartree): 0.160235
Internal energy at 0 K (Hartree): -385.815901
Internal energy at 298.15 K (Hartree): -385.808853
Enthalpy at 298.15 K (Hartree): -385.807909
Free energy at 298.15 K (Hartree): -385.846998
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1866.472809744
Atomization energy at 298.15 K (kcal/mol): -1878.93764852
Atomization enthalpy at 298.15 K (kcal/mol): -1889.606556538
Atomization free energy at 298.15 K (kcal/mol): -1736.73155894