Molecule SMILES: C(CCOC=O)CO
Rotational constants A, B, C (GHz): 9.99249, 0.56349, 0.55382
Dipole moment mu (Debye): 3.8475
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1906.7398
Zero-point vibrational energy (Hartree): 0.151657
Internal energy at 0 K (Hartree): -422.093245
Internal energy at 298.15 K (Hartree): -422.083557
Enthalpy at 298.15 K (Hartree): -422.082613
Free energy at 298.15 K (Hartree): -422.129516
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1671.0050112621
Atomization energy at 298.15 K (kcal/mol): -1680.9227910071
Atomization enthalpy at 298.15 K (kcal/mol): -1690.999330529
Atomization free energy at 298.15 K (kcal/mol): -1553.125563085