Molecule SMILES: CC1CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.80775, 2.35805, 1.69067
Dipole moment mu (Debye): 2.9368
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 814.8815
Zero-point vibrational energy (Hartree): 0.13078
Internal energy at 0 K (Hartree): -383.752158
Internal energy at 298.15 K (Hartree): -383.745045
Enthalpy at 298.15 K (Hartree): -383.744101
Free energy at 298.15 K (Hartree): -383.783517
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1593.9883216561
Atomization energy at 298.15 K (kcal/mol): -1603.7454590971
Atomization enthalpy at 298.15 K (kcal/mol): -1612.636006609
Atomization free energy at 298.15 K (kcal/mol): -1486.6535347151