Molecule SMILES: O=CC1=CC2OC3C2C13
Rotational constants A, B, C (GHz): 4.02208, 1.34526, 1.19793
Dipole moment mu (Debye): 3.0615
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1013.2435
Zero-point vibrational energy (Hartree): 0.113178
Internal energy at 0 K (Hartree): -420.589407
Internal energy at 298.15 K (Hartree): -420.582794
Enthalpy at 298.15 K (Hartree): -420.581849
Free energy at 298.15 K (Hartree): -420.620592
Heat capacity at 298.15 K (cal/mol K): 26.105
Atomization energy at 0 K (kcal/mol): -1588.3551733631
Atomization energy at 298.15 K (kcal/mol): -1597.5381400691
Atomization enthalpy at 298.15 K (kcal/mol): -1605.834436558
Atomization free energy at 298.15 K (kcal/mol): -1485.1550432231