Molecule SMILES: C1CN1CC(F)(F)F
Rotational constants A, B, C (GHz): 4.24376, 1.28978, 1.24541
Dipole moment mu (Debye): 2.6076
Isotropic polarizability alpha (Bohr^3): 51.17
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 973.112
Zero-point vibrational energy (Hartree): 0.103555
Internal energy at 0 K (Hartree): -510.197311
Internal energy at 298.15 K (Hartree): -510.189853
Enthalpy at 298.15 K (Hartree): -510.188909
Free energy at 298.15 K (Hartree): -510.22989
Heat capacity at 298.15 K (cal/mol K): 26.716
Atomization energy at 0 K (kcal/mol): -1298.023701806
Atomization energy at 298.15 K (kcal/mol): -1305.7859881361
Atomization enthalpy at 298.15 K (kcal/mol): -1313.4905436381
Atomization free energy at 298.15 K (kcal/mol): -1204.522978279