Molecule SMILES: CN=c1cn[nH]cc1F
Rotational constants A, B, C (GHz): 2.47191, 1.57784, 0.96894
Dipole moment mu (Debye): 3.7215
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1140.6863
Zero-point vibrational energy (Hartree): 0.113
Internal energy at 0 K (Hartree): -458.082468
Internal energy at 298.15 K (Hartree): -458.074519
Enthalpy at 298.15 K (Hartree): -458.073574
Free energy at 298.15 K (Hartree): -458.11514
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1491.373657413
Atomization energy at 298.15 K (kcal/mol): -1499.717017077
Atomization enthalpy at 298.15 K (kcal/mol): -1508.013313566
Atomization free energy at 298.15 K (kcal/mol): -1388.525559822