Molecule SMILES: C1C=CC(=O)C12COC2
Rotational constants A, B, C (GHz): 2.86906, 1.56518, 1.19487
Dipole moment mu (Debye): 4.2021
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1039.0349
Zero-point vibrational energy (Hartree): 0.13685
Internal energy at 0 K (Hartree): -421.836395
Internal energy at 298.15 K (Hartree): -421.828735
Enthalpy at 298.15 K (Hartree): -421.82779
Free energy at 298.15 K (Hartree): -421.869376
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1742.9997463411
Atomization energy at 298.15 K (kcal/mol): -1753.3028166121
Atomization enthalpy at 298.15 K (kcal/mol): -1762.785105111
Atomization free energy at 298.15 K (kcal/mol): -1627.5556605931