Molecule SMILES: COC(=O)C12CC(C1)N2
Rotational constants A, B, C (GHz): 3.75136, 1.14045, 1.02089
Dipole moment mu (Debye): 2.0364
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1217.8908
Zero-point vibrational energy (Hartree): 0.147907
Internal energy at 0 K (Hartree): -439.040621
Internal energy at 298.15 K (Hartree): -439.032151
Enthalpy at 298.15 K (Hartree): -439.031207
Free energy at 298.15 K (Hartree): -439.074951
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1722.2066081171
Atomization energy at 298.15 K (kcal/mol): -1732.889321333
Atomization enthalpy at 298.15 K (kcal/mol): -1742.965233346
Atomization free energy at 298.15 K (kcal/mol): -1600.615444205