Molecule SMILES: O=CC12CC1CC1OC21
Rotational constants A, B, C (GHz): 2.91979, 1.50675, 1.27074
Dipole moment mu (Debye): 3.059
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1020.4348
Zero-point vibrational energy (Hartree): 0.136497
Internal energy at 0 K (Hartree): -421.816788
Internal energy at 298.15 K (Hartree): -421.809531
Enthalpy at 298.15 K (Hartree): -421.808587
Free energy at 298.15 K (Hartree): -421.848489
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1730.696177378
Atomization energy at 298.15 K (kcal/mol): -1741.252133776
Atomization enthalpy at 298.15 K (kcal/mol): -1750.735049784
Atomization free energy at 298.15 K (kcal/mol): -1614.4488801101