Molecule SMILES: CC1OC2C1CC2=O
Rotational constants A, B, C (GHz): 3.95998, 1.69588, 1.56972
Dipole moment mu (Debye): 3.712
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 867.7288
Zero-point vibrational energy (Hartree): 0.129697
Internal energy at 0 K (Hartree): -383.721572
Internal energy at 298.15 K (Hartree): -383.714358
Enthalpy at 298.15 K (Hartree): -383.713413
Free energy at 298.15 K (Hartree): -383.753268
Heat capacity at 298.15 K (cal/mol K): 27.108
Atomization energy at 0 K (kcal/mol): -1574.795331382
Atomization energy at 298.15 K (kcal/mol): -1584.489090414
Atomization enthalpy at 298.15 K (kcal/mol): -1593.379010417
Atomization free energy at 298.15 K (kcal/mol): -1467.672014974