Molecule SMILES: CC1OC2C(O)C12C
Rotational constants A, B, C (GHz): 2.37333, 2.24659, 1.76596
Dipole moment mu (Debye): 1.8105
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 873.663
Zero-point vibrational energy (Hartree): 0.152405
Internal energy at 0 K (Hartree): -384.899279
Internal energy at 298.15 K (Hartree): -384.891155
Enthalpy at 298.15 K (Hartree): -384.890211
Free energy at 298.15 K (Hartree): -384.931135
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1685.965453331
Atomization energy at 298.15 K (kcal/mol): -1696.865284661
Atomization enthalpy at 298.15 K (kcal/mol): -1706.941824183
Atomization free energy at 298.15 K (kcal/mol): -1565.571576591