Molecule SMILES: NC1(CC1O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.67699, 1.24227, 1.16372
Dipole moment mu (Debye): 1.9359
Isotropic polarizability alpha (Bohr^3): 54.06
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1073.1055
Zero-point vibrational energy (Hartree): 0.108648
Internal energy at 0 K (Hartree): -585.431921
Internal energy at 298.15 K (Hartree): -585.423383
Enthalpy at 298.15 K (Hartree): -585.422439
Free energy at 298.15 K (Hartree): -585.465208
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1404.7196845851
Atomization energy at 298.15 K (kcal/mol): -1412.692813939
Atomization enthalpy at 298.15 K (kcal/mol): -1420.9897379371
Atomization free energy at 298.15 K (kcal/mol): -1302.2800953531