Molecule SMILES: CC12OC1CC2(C)C
Rotational constants A, B, C (GHz): 2.68317, 2.06821, 1.7677
Dipole moment mu (Debye): 1.8054
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 897.0851
Zero-point vibrational energy (Hartree): 0.174946
Internal energy at 0 K (Hartree): -348.984841
Internal energy at 298.15 K (Hartree): -348.976321
Enthalpy at 298.15 K (Hartree): -348.975376
Free energy at 298.15 K (Hartree): -349.016843
Heat capacity at 298.15 K (cal/mol K): 33.107
Atomization energy at 0 K (kcal/mol): -1875.9896112381
Atomization energy at 298.15 K (kcal/mol): -1888.418682001
Atomization enthalpy at 298.15 K (kcal/mol): -1899.680586024
Atomization free energy at 298.15 K (kcal/mol): -1742.572412712