Molecule SMILES: C1C(CC1=O)C2COC2
Rotational constants A, B, C (GHz): 5.38117, 0.80688, 0.73256
Dipole moment mu (Debye): 1.1317
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1497.9967
Zero-point vibrational energy (Hartree): 0.158316
Internal energy at 0 K (Hartree): -423.008232
Internal energy at 298.15 K (Hartree): -422.999555
Enthalpy at 298.15 K (Hartree): -422.998611
Free energy at 298.15 K (Hartree): -423.043612
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1850.4863904601
Atomization energy at 298.15 K (kcal/mol): -1861.928389566
Atomization enthalpy at 298.15 K (kcal/mol): -1872.597297584
Atomization free energy at 298.15 K (kcal/mol): -1723.176737031