Molecule SMILES: Cn1c(=O)cncc1F
Rotational constants A, B, C (GHz): 2.36101, 1.93725, 1.07131
Dipole moment mu (Debye): 2.9612
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1018.7139
Zero-point vibrational energy (Hartree): 0.101074
Internal energy at 0 K (Hartree): -478.023085
Internal energy at 298.15 K (Hartree): -478.015434
Enthalpy at 298.15 K (Hartree): -478.01449
Free energy at 298.15 K (Hartree): -478.055925
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1466.381228961
Atomization energy at 298.15 K (kcal/mol): -1474.023033563
Atomization enthalpy at 298.15 K (kcal/mol): -1481.726961556
Atomization free energy at 298.15 K (kcal/mol): -1370.376117015