Molecule SMILES: Cc1c(=O)ncoc1F
Rotational constants A, B, C (GHz): 2.3952, 1.86054, 1.05391
Dipole moment mu (Debye): 3.5407
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1021.3132
Zero-point vibrational energy (Hartree): 0.088542
Internal energy at 0 K (Hartree): -497.900473
Internal energy at 298.15 K (Hartree): -497.892893
Enthalpy at 298.15 K (Hartree): -497.891949
Free energy at 298.15 K (Hartree): -497.933
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1401.712033948
Atomization energy at 298.15 K (kcal/mol): -1408.509838945
Atomization enthalpy at 298.15 K (kcal/mol): -1415.6207709331
Atomization free energy at 298.15 K (kcal/mol): -1312.248075818