Molecule SMILES: ON=C1C2OC3C2C13O
Rotational constants A, B, C (GHz): 2.77531, 1.6054, 1.1637
Dipole moment mu (Debye): 2.4602
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1008.1123
Zero-point vibrational energy (Hartree): 0.099167
Internal energy at 0 K (Hartree): -473.685455
Internal energy at 298.15 K (Hartree): -473.677963
Enthalpy at 298.15 K (Hartree): -473.677019
Free energy at 298.15 K (Hartree): -473.717287
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1363.346133688
Atomization energy at 298.15 K (kcal/mol): -1371.087712221
Atomization enthalpy at 298.15 K (kcal/mol): -1378.791640214
Atomization free energy at 298.15 K (kcal/mol): -1266.673352166