Molecule SMILES: Cn1cnc(cc1=O)F
Rotational constants A, B, C (GHz): 3.40426, 1.35702, 0.97614
Dipole moment mu (Debye): 3.1347
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1101.9182
Zero-point vibrational energy (Hartree): 0.101828
Internal energy at 0 K (Hartree): -478.045511
Internal energy at 298.15 K (Hartree): -478.038044
Enthalpy at 298.15 K (Hartree): -478.0371
Free energy at 298.15 K (Hartree): -478.077785
Heat capacity at 298.15 K (cal/mol K): 27.382
Atomization energy at 0 K (kcal/mol): -1480.453745795
Atomization energy at 298.15 K (kcal/mol): -1488.211012053
Atomization enthalpy at 298.15 K (kcal/mol): -1495.914940046
Atomization free energy at 298.15 K (kcal/mol): -1384.093463755