Molecule SMILES: CC1=CC(=O)C2OC12C
Rotational constants A, B, C (GHz): 2.62182, 1.57065, 1.11854
Dipole moment mu (Debye): 4.2841
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1100.7471
Zero-point vibrational energy (Hartree): 0.134278
Internal energy at 0 K (Hartree): -421.8429
Internal energy at 298.15 K (Hartree): -421.834458
Enthalpy at 298.15 K (Hartree): -421.833514
Free energy at 298.15 K (Hartree): -421.87567
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1747.0816923861
Atomization energy at 298.15 K (kcal/mol): -1756.894050619
Atomization enthalpy at 298.15 K (kcal/mol): -1766.376966627
Atomization free energy at 298.15 K (kcal/mol): -1631.505202239