Molecule SMILES: CC12COC1C=CC2=O
Rotational constants A, B, C (GHz): 2.3688, 1.90419, 1.37533
Dipole moment mu (Debye): 1.9964
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 972.0746
Zero-point vibrational energy (Hartree): 0.136382
Internal energy at 0 K (Hartree): -421.841558
Internal energy at 298.15 K (Hartree): -421.833825
Enthalpy at 298.15 K (Hartree): -421.832881
Free energy at 298.15 K (Hartree): -421.873741
Heat capacity at 298.15 K (cal/mol K): 29.429
Atomization energy at 0 K (kcal/mol): -1746.2395753081
Atomization energy at 298.15 K (kcal/mol): -1756.496837422
Atomization enthalpy at 298.15 K (kcal/mol): -1765.97975343
Atomization free energy at 298.15 K (kcal/mol): -1630.294737378