Molecule SMILES: CC1CC2OC2(C)C1=O
Rotational constants A, B, C (GHz): 2.42118, 1.70138, 1.23631
Dipole moment mu (Debye): 2.7625
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1077.9155
Zero-point vibrational energy (Hartree): 0.158236
Internal energy at 0 K (Hartree): -423.051682
Internal energy at 298.15 K (Hartree): -423.042886
Enthalpy at 298.15 K (Hartree): -423.041942
Free energy at 298.15 K (Hartree): -423.08499
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1877.7516565101
Atomization energy at 298.15 K (kcal/mol): -1889.118982045
Atomization enthalpy at 298.15 K (kcal/mol): -1899.787890063
Atomization free energy at 298.15 K (kcal/mol): -1749.141804433