Molecule SMILES: C(C=O)C(CC=O)O
Rotational constants A, B, C (GHz): 6.94426, 0.82877, 0.78494
Dipole moment mu (Debye): 2.7535
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1373.0494
Zero-point vibrational energy (Hartree): 0.126293
Internal energy at 0 K (Hartree): -420.888576
Internal energy at 298.15 K (Hartree): -420.879309
Enthalpy at 298.15 K (Hartree): -420.878365
Free energy at 298.15 K (Hartree): -420.923762
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1542.9159916551
Atomization energy at 298.15 K (kcal/mol): -1551.320847201
Atomization enthalpy at 298.15 K (kcal/mol): -1560.211394713
Atomization free energy at 298.15 K (kcal/mol): -1437.7266579851