Molecule SMILES: CC1=C(F)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.34533, 1.83211, 1.03519
Dipole moment mu (Debye): 4.0591
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1081.3521
Zero-point vibrational energy (Hartree): 0.112024
Internal energy at 0 K (Hartree): -461.944961
Internal energy at 298.15 K (Hartree): -461.937062
Enthalpy at 298.15 K (Hartree): -461.936118
Free energy at 298.15 K (Hartree): -461.97753
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1565.961887189
Atomization energy at 298.15 K (kcal/mol): -1574.3372498121
Atomization enthalpy at 298.15 K (kcal/mol): -1582.6341738101
Atomization free energy at 298.15 K (kcal/mol): -1463.4093463371