Molecule SMILES: CC1C2OC2(C)C1C=O
Rotational constants A, B, C (GHz): 2.06901, 1.62173, 1.07523
Dipole moment mu (Debye): 3.2161
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1172.3539
Zero-point vibrational energy (Hartree): 0.156587
Internal energy at 0 K (Hartree): -423.006129
Internal energy at 298.15 K (Hartree): -422.996923
Enthalpy at 298.15 K (Hartree): -422.995979
Free energy at 298.15 K (Hartree): -423.040274
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1849.1667390331
Atomization energy at 298.15 K (kcal/mol): -1860.276785878
Atomization enthalpy at 298.15 K (kcal/mol): -1870.945693896
Atomization free energy at 298.15 K (kcal/mol): -1721.082111989