Molecule SMILES: c1(=O)c(noc(n1)O)F
Rotational constants A, B, C (GHz): 3.32288, 1.46988, 1.01909
Dipole moment mu (Debye): 4.338
Isotropic polarizability alpha (Bohr^3): 52.53
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1001.4762
Zero-point vibrational energy (Hartree): 0.052999
Internal energy at 0 K (Hartree): -549.840431
Internal energy at 298.15 K (Hartree): -549.8336
Enthalpy at 298.15 K (Hartree): -549.832656
Free energy at 298.15 K (Hartree): -549.872189
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1079.097734377
Atomization energy at 298.15 K (kcal/mol): -1083.698630365
Atomization enthalpy at 298.15 K (kcal/mol): -1089.030574338
Atomization free energy at 298.15 K (kcal/mol): -1008.6435338931