Molecule SMILES: OCC1(CC(=O)O1)C=O
Rotational constants A, B, C (GHz): 2.21493, 1.4325, 1.04257
Dipole moment mu (Debye): 2.3895
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1133.0699
Zero-point vibrational energy (Hartree): 0.110046
Internal energy at 0 K (Hartree): -494.924106
Internal energy at 298.15 K (Hartree): -494.915398
Enthalpy at 298.15 K (Hartree): -494.914454
Free energy at 298.15 K (Hartree): -494.958482
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1525.0301026281
Atomization energy at 298.15 K (kcal/mol): -1532.897182961
Atomization enthalpy at 298.15 K (kcal/mol): -1541.194106959
Atomization free energy at 298.15 K (kcal/mol): -1423.3203063631