Molecule SMILES: CC12CNC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.65273, 1.56116, 1.29887
Dipole moment mu (Debye): 5.0376
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1038.0064
Zero-point vibrational energy (Hartree): 0.149259
Internal energy at 0 K (Hartree): -439.103648
Internal energy at 298.15 K (Hartree): -439.095789
Enthalpy at 298.15 K (Hartree): -439.094844
Free energy at 298.15 K (Hartree): -439.136035
Heat capacity at 298.15 K (cal/mol K): 30.071
Atomization energy at 0 K (kcal/mol): -1761.7566178601
Atomization energy at 298.15 K (kcal/mol): -1772.8227390751
Atomization enthalpy at 298.15 K (kcal/mol): -1782.898023579
Atomization free energy at 298.15 K (kcal/mol): -1638.946203961