Molecule SMILES: CC1(OC(=O)C1O)C=O
Rotational constants A, B, C (GHz): 2.36803, 1.34904, 1.23618
Dipole moment mu (Debye): 2.1001
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1075.3286
Zero-point vibrational energy (Hartree): 0.108831
Internal energy at 0 K (Hartree): -494.924684
Internal energy at 298.15 K (Hartree): -494.915421
Enthalpy at 298.15 K (Hartree): -494.914477
Free energy at 298.15 K (Hartree): -494.959315
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1525.3928028301
Atomization energy at 298.15 K (kcal/mol): -1532.911615668
Atomization enthalpy at 298.15 K (kcal/mol): -1541.208539666
Atomization free energy at 298.15 K (kcal/mol): -1423.84302136