Molecule SMILES: CC(=O)C1C=CC2OC12
Rotational constants A, B, C (GHz): 3.16957, 1.31751, 1.24563
Dipole moment mu (Debye): 2.9764
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1062.9632
Zero-point vibrational energy (Hartree): 0.135148
Internal energy at 0 K (Hartree): -421.828495
Internal energy at 298.15 K (Hartree): -421.820488
Enthalpy at 298.15 K (Hartree): -421.819544
Free energy at 298.15 K (Hartree): -421.861474
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1738.042425241
Atomization energy at 298.15 K (kcal/mol): -1748.1277498891
Atomization enthalpy at 298.15 K (kcal/mol): -1757.610665897
Atomization free energy at 298.15 K (kcal/mol): -1622.597084475