Molecule SMILES: CC12OCC1C=CC2=O
Rotational constants A, B, C (GHz): 2.32436, 1.97796, 1.41106
Dipole moment mu (Debye): 4.3481
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 963.5345
Zero-point vibrational energy (Hartree): 0.1362
Internal energy at 0 K (Hartree): -421.842925
Internal energy at 298.15 K (Hartree): -421.835209
Enthalpy at 298.15 K (Hartree): -421.834265
Free energy at 298.15 K (Hartree): -421.874967
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1747.0973801111
Atomization energy at 298.15 K (kcal/mol): -1757.3653098781
Atomization enthalpy at 298.15 K (kcal/mol): -1766.848225886
Atomization free energy at 298.15 K (kcal/mol): -1631.0640634121