Molecule SMILES: ON=C1C2COC1CO2
Rotational constants A, B, C (GHz): 2.93426, 1.42529, 1.37745
Dipole moment mu (Debye): 0.7364
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 996.0702
Zero-point vibrational energy (Hartree): 0.125493
Internal energy at 0 K (Hartree): -474.958165
Internal energy at 298.15 K (Hartree): -474.950936
Enthalpy at 298.15 K (Hartree): -474.949992
Free energy at 298.15 K (Hartree): -474.989863
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1534.1314931641
Atomization energy at 298.15 K (kcal/mol): -1543.8152120521
Atomization enthalpy at 298.15 K (kcal/mol): -1552.705132055
Atomization free energy at 298.15 K (kcal/mol): -1424.003663664