Molecule SMILES: CC1C2(C)OC1(C)C2O
Rotational constants A, B, C (GHz): 1.86903, 1.76025, 1.28351
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1138.5819
Zero-point vibrational energy (Hartree): 0.179033
Internal energy at 0 K (Hartree): -424.180468
Internal energy at 298.15 K (Hartree): -424.170508
Enthalpy at 298.15 K (Hartree): -424.169564
Free energy at 298.15 K (Hartree): -424.214299
Heat capacity at 298.15 K (cal/mol K): 37.734
Atomization energy at 0 K (kcal/mol): -1958.2234106701
Atomization energy at 298.15 K (kcal/mol): -1970.637421217
Atomization enthalpy at 298.15 K (kcal/mol): -1982.492321245
Atomization free energy at 298.15 K (kcal/mol): -1816.570784028