Molecule SMILES: Cc1coc(=O)nc1F
Rotational constants A, B, C (GHz): 3.1736, 1.42867, 0.99121
Dipole moment mu (Debye): 5.7408
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1086.9843
Zero-point vibrational energy (Hartree): 0.088289
Internal energy at 0 K (Hartree): -497.914967
Internal energy at 298.15 K (Hartree): -497.907422
Enthalpy at 298.15 K (Hartree): -497.906477
Free energy at 298.15 K (Hartree): -497.947446
Heat capacity at 298.15 K (cal/mol K): 27.323
Atomization energy at 0 K (kcal/mol): -1410.8071493941
Atomization energy at 298.15 K (kcal/mol): -1417.6269172061
Atomization enthalpy at 298.15 K (kcal/mol): -1424.7372216851
Atomization free energy at 298.15 K (kcal/mol): -1321.3130708321