Molecule SMILES: CC(C=O)C1=COC=C1
Rotational constants A, B, C (GHz): 3.12483, 1.12962, 0.8987
Dipole moment mu (Debye): 2.1059
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1270.2714
Zero-point vibrational energy (Hartree): 0.135257
Internal energy at 0 K (Hartree): -421.863206
Internal energy at 298.15 K (Hartree): -421.854641
Enthalpy at 298.15 K (Hartree): -421.853697
Free energy at 298.15 K (Hartree): -421.897738
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1759.8238901401
Atomization energy at 298.15 K (kcal/mol): -1769.5590647661
Atomization enthalpy at 298.15 K (kcal/mol): -1779.041980774
Atomization free energy at 298.15 K (kcal/mol): -1645.353070851