Molecule SMILES: CC1CC2OC1C2=O
Rotational constants A, B, C (GHz): 3.03834, 2.188, 1.75775
Dipole moment mu (Debye): 2.6516
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 808.4904
Zero-point vibrational energy (Hartree): 0.130953
Internal energy at 0 K (Hartree): -383.731433
Internal energy at 298.15 K (Hartree): -383.724556
Enthalpy at 298.15 K (Hartree): -383.723612
Free energy at 298.15 K (Hartree): -383.762428
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1580.983197631
Atomization energy at 298.15 K (kcal/mol): -1590.8884271961
Atomization enthalpy at 298.15 K (kcal/mol): -1599.778974708
Atomization free energy at 298.15 K (kcal/mol): -1473.419997414