Molecule SMILES: CC1C(O)CC2OC12C
Rotational constants A, B, C (GHz): 2.26942, 1.76845, 1.27682
Dipole moment mu (Debye): 2.7597
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1081.9398
Zero-point vibrational energy (Hartree): 0.182382
Internal energy at 0 K (Hartree): -424.236969
Internal energy at 298.15 K (Hartree): -424.228165
Enthalpy at 298.15 K (Hartree): -424.227221
Free energy at 298.15 K (Hartree): -424.269735
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1993.6782966791
Atomization energy at 298.15 K (kcal/mol): -2006.81770763
Atomization enthalpy at 298.15 K (kcal/mol): -2018.672607658
Atomization free energy at 298.15 K (kcal/mol): -1851.3573729521