Molecule SMILES: CC1OC1C(O)C=O
Rotational constants A, B, C (GHz): 4.25551, 1.24781, 1.08653
Dipole moment mu (Debye): 1.7956
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1088.6071
Zero-point vibrational energy (Hartree): 0.127628
Internal energy at 0 K (Hartree): -420.861627
Internal energy at 298.15 K (Hartree): -420.853111
Enthalpy at 298.15 K (Hartree): -420.852167
Free energy at 298.15 K (Hartree): -420.895255
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1526.0052516141
Atomization energy at 298.15 K (kcal/mol): -1534.881366419
Atomization enthalpy at 298.15 K (kcal/mol): -1543.771913931
Atomization free energy at 298.15 K (kcal/mol): -1419.8382589221