Molecule SMILES: ON=C1COCC(O)C1
Rotational constants A, B, C (GHz): 3.20378, 1.09731, 0.86066
Dipole moment mu (Debye): 0.7189
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1303.7795
Zero-point vibrational energy (Hartree): 0.147608
Internal energy at 0 K (Hartree): -476.178478
Internal energy at 298.15 K (Hartree): -476.169832
Enthalpy at 298.15 K (Hartree): -476.168888
Free energy at 298.15 K (Hartree): -476.211712
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1672.037263567
Atomization energy at 298.15 K (kcal/mol): -1682.60890769
Atomization enthalpy at 298.15 K (kcal/mol): -1692.684819703
Atomization free energy at 298.15 K (kcal/mol): -1549.502326119