Molecule SMILES: O=C1OC2CC2O1
Rotational constants A, B, C (GHz): 6.76626, 2.66333, 2.19749
Dipole moment mu (Debye): 4.8999
Isotropic polarizability alpha (Bohr^3): 45.91
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 572.5484
Zero-point vibrational energy (Hartree): 0.079525
Internal energy at 0 K (Hartree): -380.414967
Internal energy at 298.15 K (Hartree): -380.409899
Enthalpy at 298.15 K (Hartree): -380.408954
Free energy at 298.15 K (Hartree): -380.443814
Heat capacity at 298.15 K (cal/mol K): 19.066
Atomization energy at 0 K (kcal/mol): -1150.25537245
Atomization energy at 298.15 K (kcal/mol): -1156.851747058
Atomization enthalpy at 298.15 K (kcal/mol): -1162.777314545
Atomization free energy at 298.15 K (kcal/mol): -1076.957301178