Molecule SMILES: CC1=CC2OC2C(=O)C1
Rotational constants A, B, C (GHz): 2.45732, 1.62893, 1.10287
Dipole moment mu (Debye): 2.8202
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1102.8503
Zero-point vibrational energy (Hartree): 0.13564
Internal energy at 0 K (Hartree): -421.842898
Internal energy at 298.15 K (Hartree): -421.83502
Enthalpy at 298.15 K (Hartree): -421.834076
Free energy at 298.15 K (Hartree): -421.875307
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1747.0804373681
Atomization energy at 298.15 K (kcal/mol): -1757.246710677
Atomization enthalpy at 298.15 K (kcal/mol): -1766.729626685
Atomization free energy at 298.15 K (kcal/mol): -1631.2774164721