Molecule SMILES: CC1OC1C=O
Rotational constants A, B, C (GHz): 5.82523, 3.24687, 2.56193
Dipole moment mu (Debye): 3.1275
Isotropic polarizability alpha (Bohr^3): 47.64
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 529.1334
Zero-point vibrational energy (Hartree): 0.094493
Internal energy at 0 K (Hartree): -306.353871
Internal energy at 298.15 K (Hartree): -306.347682
Enthalpy at 298.15 K (Hartree): -306.346738
Free energy at 298.15 K (Hartree): -306.383531
Heat capacity at 298.15 K (cal/mol K): 21.263
Atomization energy at 0 K (kcal/mol): -1152.0983663831
Atomization energy at 298.15 K (kcal/mol): -1158.879856146
Atomization enthalpy at 298.15 K (kcal/mol): -1165.399674656
Atomization free energy at 298.15 K (kcal/mol): -1075.322640233