Molecule SMILES: CC(OC=O)C=O
Rotational constants A, B, C (GHz): 6.56078, 1.38159, 1.19923
Dipole moment mu (Debye): 2.3722
Isotropic polarizability alpha (Bohr^3): 52.52
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 924.2222
Zero-point vibrational energy (Hartree): 0.098321
Internal energy at 0 K (Hartree): -381.619786
Internal energy at 298.15 K (Hartree): -381.611962
Enthalpy at 298.15 K (Hartree): -381.611018
Free energy at 298.15 K (Hartree): -381.652734
Heat capacity at 298.15 K (cal/mol K): 25.598
Atomization energy at 0 K (kcal/mol): -1278.438518407
Atomization energy at 298.15 K (kcal/mol): -1285.082583699
Atomization enthalpy at 298.15 K (kcal/mol): -1292.194770705
Atomization free energy at 298.15 K (kcal/mol): -1194.342899772