Molecule SMILES: COc1c(=O)nnon1
Rotational constants A, B, C (GHz): 2.82624, 1.61132, 1.03294
Dipole moment mu (Debye): 3.7065
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.1097
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1048.0998
Zero-point vibrational energy (Hartree): 0.074911
Internal energy at 0 K (Hartree): -505.846711
Internal energy at 298.15 K (Hartree): -505.83895
Enthalpy at 298.15 K (Hartree): -505.838006
Free energy at 298.15 K (Hartree): -505.879667
Heat capacity at 298.15 K (cal/mol K): 27.299
Atomization energy at 0 K (kcal/mol): -1167.3273823041
Atomization energy at 298.15 K (kcal/mol): -1173.12180041
Atomization enthalpy at 298.15 K (kcal/mol): -1179.639736393
Atomization free energy at 298.15 K (kcal/mol): -1084.114668832