Molecule SMILES: ON=C1COC(=O)C1O
Rotational constants A, B, C (GHz): 3.17071, 1.27668, 0.94096
Dipole moment mu (Debye): 2.9264
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1148.8029
Zero-point vibrational energy (Hartree): 0.099724
Internal energy at 0 K (Hartree): -510.944233
Internal energy at 298.15 K (Hartree): -510.935977
Enthalpy at 298.15 K (Hartree): -510.935032
Free energy at 298.15 K (Hartree): -510.977733
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1389.0558049271
Atomization energy at 298.15 K (kcal/mol): -1396.317339075
Atomization enthalpy at 298.15 K (kcal/mol): -1404.020639559
Atomization free energy at 298.15 K (kcal/mol): -1293.173684745