Molecule SMILES: OC1COCC1(O)C=O
Rotational constants A, B, C (GHz): 2.20655, 1.61577, 1.33316
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1019.0553
Zero-point vibrational energy (Hartree): 0.13511
Internal energy at 0 K (Hartree): -496.101152
Internal energy at 298.15 K (Hartree): -496.092731
Enthalpy at 298.15 K (Hartree): -496.091787
Free energy at 298.15 K (Hartree): -496.134369
Heat capacity at 298.15 K (cal/mol K): 31.645
Atomization energy at 0 K (kcal/mol): -1635.7854411281
Atomization energy at 298.15 K (kcal/mol): -1645.6097220321
Atomization enthalpy at 298.15 K (kcal/mol): -1655.09263804
Atomization free energy at 298.15 K (kcal/mol): -1519.9774001601