Molecule SMILES: COc1nnon1
Rotational constants A, B, C (GHz): 8.35327, 2.18283, 1.74983
Dipole moment mu (Debye): 3.3183
Isotropic polarizability alpha (Bohr^3): 44.79
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 651.6023
Zero-point vibrational energy (Hartree): 0.066433
Internal energy at 0 K (Hartree): -392.563319
Internal energy at 298.15 K (Hartree): -392.557499
Enthalpy at 298.15 K (Hartree): -392.556555
Free energy at 298.15 K (Hartree): -392.593219
Heat capacity at 298.15 K (cal/mol K): 19.722
Atomization energy at 0 K (kcal/mol): -933.868306435
Atomization energy at 298.15 K (kcal/mol): -939.102986513
Atomization enthalpy at 298.15 K (kcal/mol): -944.436185504
Atomization free energy at 298.15 K (kcal/mol): -867.248185941