Molecule SMILES: CC1=CNC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.13712, 1.41145, 0.97936
Dipole moment mu (Debye): 4.4649
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1131.6165
Zero-point vibrational energy (Hartree): 0.113894
Internal energy at 0 K (Hartree): -458.149446
Internal energy at 298.15 K (Hartree): -458.141674
Enthalpy at 298.15 K (Hartree): -458.14073
Free energy at 298.15 K (Hartree): -458.18191
Heat capacity at 298.15 K (cal/mol K): 29.085
Atomization energy at 0 K (kcal/mol): -1533.402955215
Atomization energy at 298.15 K (kcal/mol): -1541.8573839721
Atomization enthalpy at 298.15 K (kcal/mol): -1550.15430797
Atomization free energy at 298.15 K (kcal/mol): -1430.4243357521