Molecule SMILES: CC12NC1C1OC(=O)C21
Rotational constants A, B, C (GHz): 3.17487, 1.53053, 1.30957
Dipole moment mu (Debye): 5.781
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 992.8884
Zero-point vibrational energy (Hartree): 0.124498
Internal energy at 0 K (Hartree): -437.850978
Internal energy at 298.15 K (Hartree): -437.843717
Enthalpy at 298.15 K (Hartree): -437.842773
Free energy at 298.15 K (Hartree): -437.882554
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1603.546538744
Atomization energy at 298.15 K (kcal/mol): -1613.2108048531
Atomization enthalpy at 298.15 K (kcal/mol): -1622.100724856
Atomization free energy at 298.15 K (kcal/mol): -1493.598176818