Molecule SMILES: OCC1(CO1)C(=O)C=O
Rotational constants A, B, C (GHz): 1.95705, 1.6362, 1.24576
Dipole moment mu (Debye): 2.1236
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.1108
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1053.8053
Zero-point vibrational energy (Hartree): 0.109052
Internal energy at 0 K (Hartree): -494.873775
Internal energy at 298.15 K (Hartree): -494.864646
Enthalpy at 298.15 K (Hartree): -494.863702
Free energy at 298.15 K (Hartree): -494.908423
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1493.4469471491
Atomization energy at 298.15 K (kcal/mol): -1501.049846193
Atomization enthalpy at 298.15 K (kcal/mol): -1509.346770191
Atomization free energy at 298.15 K (kcal/mol): -1391.907833332