Molecule SMILES: COC12CC3(C)C1NC23
Rotational constants A, B, C (GHz): 3.61382, 1.37415, 1.1456
Dipole moment mu (Debye): 1.4712
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1129.089
Zero-point vibrational energy (Hartree): 0.170182
Internal energy at 0 K (Hartree): -403.050084
Internal energy at 298.15 K (Hartree): -403.041545
Enthalpy at 298.15 K (Hartree): -403.040601
Free energy at 298.15 K (Hartree): -403.083026
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1864.4779586331
Atomization energy at 298.15 K (kcal/mol): -1876.895106725
Atomization enthalpy at 298.15 K (kcal/mol): -1888.157010748
Atomization free energy at 298.15 K (kcal/mol): -1728.9008741291