Molecule SMILES: CC1(C)CC2OC12C=O
Rotational constants A, B, C (GHz): 2.13252, 1.69844, 1.28851
Dipole moment mu (Debye): 2.5534
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1073.3158
Zero-point vibrational energy (Hartree): 0.156472
Internal energy at 0 K (Hartree): -423.007438
Internal energy at 298.15 K (Hartree): -422.998474
Enthalpy at 298.15 K (Hartree): -422.99753
Free energy at 298.15 K (Hartree): -423.040646
Heat capacity at 298.15 K (cal/mol K): 34.01
Atomization energy at 0 K (kcal/mol): -1849.9881483141
Atomization energy at 298.15 K (kcal/mol): -1861.2500523371
Atomization enthalpy at 298.15 K (kcal/mol): -1871.918960355
Atomization free energy at 298.15 K (kcal/mol): -1721.315545337