Molecule SMILES: COc1cnon1
Rotational constants A, B, C (GHz): 8.14091, 2.10921, 1.69315
Dipole moment mu (Debye): 3.2877
Isotropic polarizability alpha (Bohr^3): 48.38
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 679.9443
Zero-point vibrational energy (Hartree): 0.078682
Internal energy at 0 K (Hartree): -376.51988
Internal energy at 298.15 K (Hartree): -376.51396
Enthalpy at 298.15 K (Hartree): -376.513015
Free energy at 298.15 K (Hartree): -376.549841
Heat capacity at 298.15 K (cal/mol K): 20.515
Atomization energy at 0 K (kcal/mol): -1055.214114328
Atomization energy at 298.15 K (kcal/mol): -1061.275223759
Atomization enthalpy at 298.15 K (kcal/mol): -1067.200791246
Atomization free energy at 298.15 K (kcal/mol): -982.254897916