Molecule SMILES: CC1OC1(CCO)C=O
Rotational constants A, B, C (GHz): 1.92801, 1.21184, 0.8642
Dipole moment mu (Debye): 2.6109
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1386.0701
Zero-point vibrational energy (Hartree): 0.155784
Internal energy at 0 K (Hartree): -460.150816
Internal energy at 298.15 K (Hartree): -460.140642
Enthalpy at 298.15 K (Hartree): -460.139698
Free energy at 298.15 K (Hartree): -460.18669
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -1803.2832809531
Atomization energy at 298.15 K (kcal/mol): -1813.7852715771
Atomization enthalpy at 298.15 K (kcal/mol): -1824.4541795951
Atomization free energy at 298.15 K (kcal/mol): -1676.0275932981