Molecule SMILES: ON=C1C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.51477, 1.57004, 1.08724
Dipole moment mu (Debye): 0.3313
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1064.5584
Zero-point vibrational energy (Hartree): 0.098758
Internal energy at 0 K (Hartree): -473.691709
Internal energy at 298.15 K (Hartree): -473.684068
Enthalpy at 298.15 K (Hartree): -473.683124
Free energy at 298.15 K (Hartree): -473.724
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1367.2705749741
Atomization energy at 298.15 K (kcal/mol): -1374.918654666
Atomization enthalpy at 298.15 K (kcal/mol): -1382.622582659
Atomization free energy at 298.15 K (kcal/mol): -1270.885820083