Molecule SMILES: COc1cnco1
Rotational constants A, B, C (GHz): 7.84504, 2.13557, 1.73916
Dipole moment mu (Debye): 2.8014
Isotropic polarizability alpha (Bohr^3): 52.12
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 684.9652
Zero-point vibrational energy (Hartree): 0.090865
Internal energy at 0 K (Hartree): -360.527122
Internal energy at 298.15 K (Hartree): -360.520858
Enthalpy at 298.15 K (Hartree): -360.519914
Free energy at 298.15 K (Hartree): -360.558357
Heat capacity at 298.15 K (cal/mol K): 21.373
Atomization energy at 0 K (kcal/mol): -1208.3627058501
Atomization energy at 298.15 K (kcal/mol): -1215.097132438
Atomization enthalpy at 298.15 K (kcal/mol): -1221.616323439
Atomization free energy at 298.15 K (kcal/mol): -1129.825561937