Molecule SMILES: CC12CC(OC=O)C1N2
Rotational constants A, B, C (GHz): 5.6869, 0.82009, 0.7816
Dipole moment mu (Debye): 4.1297
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1463.4033
Zero-point vibrational energy (Hartree): 0.146532
Internal energy at 0 K (Hartree): -439.069915
Internal energy at 298.15 K (Hartree): -439.061141
Enthalpy at 298.15 K (Hartree): -439.060196
Free energy at 298.15 K (Hartree): -439.10455
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1740.5888567631
Atomization energy at 298.15 K (kcal/mol): -1751.0808072431
Atomization enthalpy at 298.15 K (kcal/mol): -1761.1560917471
Atomization free energy at 298.15 K (kcal/mol): -1619.189083096