Molecule SMILES: CNC(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 1.95967, 1.38759, 1.0362
Dipole moment mu (Debye): 1.6307
Isotropic polarizability alpha (Bohr^3): 57.59
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1187.9157
Zero-point vibrational energy (Hartree): 0.131677
Internal energy at 0 K (Hartree): -586.637685
Internal energy at 298.15 K (Hartree): -586.628059
Enthalpy at 298.15 K (Hartree): -586.627115
Free energy at 298.15 K (Hartree): -586.672831
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1533.4958265471
Atomization energy at 298.15 K (kcal/mol): -1542.563331597
Atomization enthalpy at 298.15 K (kcal/mol): -1552.046247605
Atomization free energy at 298.15 K (kcal/mol): -1418.851814774