Molecule SMILES: O
Rotational constants A, B, C (GHz): 799.58812, 437.90386, 282.94545
Dipole moment mu (Debye): 1.8511
Isotropic polarizability alpha (Bohr^3): 6.31
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3615
Electronic spatial extent r2 (Bohr^2): 19.0002
Zero-point vibrational energy (Hartree): 0.021375
Internal energy at 0 K (Hartree): -76.404702
Internal energy at 298.15 K (Hartree): -76.401867
Enthalpy at 298.15 K (Hartree): -76.400922
Free energy at 298.15 K (Hartree): -76.422349
Heat capacity at 298.15 K (cal/mol K): 6.002
Atomization energy at 0 K (kcal/mol): -213.087623693
Atomization energy at 298.15 K (kcal/mol): -213.97429391
Atomization enthalpy at 298.15 K (kcal/mol): -215.159658411
Atomization free energy at 298.15 K (kcal/mol): -201.407171167