Molecule SMILES: CC(O)C(=O)CCO
Rotational constants A, B, C (GHz): 4.33009, 0.99786, 0.85055
Dipole moment mu (Debye): 2.2393
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1329.5921
Zero-point vibrational energy (Hartree): 0.150718
Internal energy at 0 K (Hartree): -422.0914
Internal energy at 298.15 K (Hartree): -422.081713
Enthalpy at 298.15 K (Hartree): -422.080769
Free energy at 298.15 K (Hartree): -422.126692
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -1669.8472571571
Atomization energy at 298.15 K (kcal/mol): -1679.765664411
Atomization enthalpy at 298.15 K (kcal/mol): -1689.842203933
Atomization free energy at 298.15 K (kcal/mol): -1551.353477669