Molecule SMILES: ON=C1COC1C=O
Rotational constants A, B, C (GHz): 3.30096, 1.53664, 1.10991
Dipole moment mu (Debye): 2.751
Isotropic polarizability alpha (Bohr^3): 59.26
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 996.7966
Zero-point vibrational energy (Hartree): 0.092782
Internal energy at 0 K (Hartree): -435.664361
Internal energy at 298.15 K (Hartree): -435.656568
Enthalpy at 298.15 K (Hartree): -435.655624
Free energy at 298.15 K (Hartree): -435.697324
Heat capacity at 298.15 K (cal/mol K): 26.8
Atomization energy at 0 K (kcal/mol): -1253.95750979
Atomization energy at 298.15 K (kcal/mol): -1260.621027861
Atomization enthalpy at 298.15 K (kcal/mol): -1267.732587358
Atomization free energy at 298.15 K (kcal/mol): -1167.121559352