Molecule SMILES: C1COC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.64601, 2.10074, 1.46402
Dipole moment mu (Debye): 2.8029
Isotropic polarizability alpha (Bohr^3): 58.97
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 862.8233
Zero-point vibrational energy (Hartree): 0.10427
Internal energy at 0 K (Hartree): -419.66279
Internal energy at 298.15 K (Hartree): -419.654842
Enthalpy at 298.15 K (Hartree): -419.653898
Free energy at 298.15 K (Hartree): -419.696012
Heat capacity at 298.15 K (cal/mol K): 26.909
Atomization energy at 0 K (kcal/mol): -1401.575864495
Atomization energy at 298.15 K (kcal/mol): -1409.031298924
Atomization enthalpy at 298.15 K (kcal/mol): -1416.735854426
Atomization free energy at 298.15 K (kcal/mol): -1308.5250649211