Molecule SMILES: Cc1c(ncoc1=O)F
Rotational constants A, B, C (GHz): 2.38909, 1.86712, 1.05485
Dipole moment mu (Debye): 1.3153
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1020.3302
Zero-point vibrational energy (Hartree): 0.088555
Internal energy at 0 K (Hartree): -497.918807
Internal energy at 298.15 K (Hartree): -497.911252
Enthalpy at 298.15 K (Hartree): -497.910308
Free energy at 298.15 K (Hartree): -497.951282
Heat capacity at 298.15 K (cal/mol K): 27.151
Atomization energy at 0 K (kcal/mol): -1413.2167839541
Atomization energy at 298.15 K (kcal/mol): -1420.030276676
Atomization enthalpy at 298.15 K (kcal/mol): -1427.141208664
Atomization free energy at 298.15 K (kcal/mol): -1323.720195356