Molecule SMILES: CC(NC=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.4846, 1.16475, 1.01955
Dipole moment mu (Debye): 3.2853
Isotropic polarizability alpha (Bohr^3): 55.69
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1173.6947
Zero-point vibrational energy (Hartree): 0.107909
Internal energy at 0 K (Hartree): -585.487044
Internal energy at 298.15 K (Hartree): -585.477842
Enthalpy at 298.15 K (Hartree): -585.476898
Free energy at 298.15 K (Hartree): -585.52221
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1439.309863192
Atomization energy at 298.15 K (kcal/mol): -1446.86632657
Atomization enthalpy at 298.15 K (kcal/mol): -1455.163250568
Atomization free energy at 298.15 K (kcal/mol): -1338.049363371