Molecule SMILES: CC1(CC2OC12)C=O
Rotational constants A, B, C (GHz): 3.47219, 1.86645, 1.54718
Dipole moment mu (Debye): 0.9217
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 853.55
Zero-point vibrational energy (Hartree): 0.128603
Internal energy at 0 K (Hartree): -383.709027
Internal energy at 298.15 K (Hartree): -383.701493
Enthalpy at 298.15 K (Hartree): -383.700549
Free energy at 298.15 K (Hartree): -383.740822
Heat capacity at 298.15 K (cal/mol K): 28.07
Atomization energy at 0 K (kcal/mol): -1566.923230977
Atomization energy at 298.15 K (kcal/mol): -1576.4161871291
Atomization enthalpy at 298.15 K (kcal/mol): -1585.306734641
Atomization free energy at 298.15 K (kcal/mol): -1459.86203796