Molecule SMILES: CC1C2OC2C1(C)C=O
Rotational constants A, B, C (GHz): 2.23947, 1.46298, 1.3867
Dipole moment mu (Debye): 0.8789
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1076.9369
Zero-point vibrational energy (Hartree): 0.156587
Internal energy at 0 K (Hartree): -422.999958
Internal energy at 298.15 K (Hartree): -422.990917
Enthalpy at 298.15 K (Hartree): -422.989972
Free energy at 298.15 K (Hartree): -423.033566
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1845.2943809941
Atomization energy at 298.15 K (kcal/mol): -1856.5079668241
Atomization enthalpy at 298.15 K (kcal/mol): -1867.176247333
Atomization free energy at 298.15 K (kcal/mol): -1716.872781617