Molecule SMILES: CC1=CC(=N)OC=C1F
Rotational constants A, B, C (GHz): 3.06703, 1.36604, 0.95062
Dipole moment mu (Debye): 2.2807
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1151.5485
Zero-point vibrational energy (Hartree): 0.111906
Internal energy at 0 K (Hartree): -461.943003
Internal energy at 298.15 K (Hartree): -461.93515
Enthalpy at 298.15 K (Hartree): -461.934206
Free energy at 298.15 K (Hartree): -461.975482
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1564.733224567
Atomization energy at 298.15 K (kcal/mol): -1573.137452604
Atomization enthalpy at 298.15 K (kcal/mol): -1581.4343766021
Atomization free energy at 298.15 K (kcal/mol): -1462.1242079051