Molecule SMILES: CC1OC(C=O)C1=O
Rotational constants A, B, C (GHz): 3.38495, 1.57044, 1.28693
Dipole moment mu (Debye): 3.2802
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 951.9905
Zero-point vibrational energy (Hartree): 0.103812
Internal energy at 0 K (Hartree): -419.679045
Internal energy at 298.15 K (Hartree): -419.671035
Enthalpy at 298.15 K (Hartree): -419.670091
Free energy at 298.15 K (Hartree): -419.712178
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1411.77602329
Atomization energy at 298.15 K (kcal/mol): -1419.1925521611
Atomization enthalpy at 298.15 K (kcal/mol): -1426.897107663
Atomization free energy at 298.15 K (kcal/mol): -1318.6693754151