Molecule SMILES: CC12NC3C(O)C1C23O
Rotational constants A, B, C (GHz): 2.52504, 1.61228, 1.2977
Dipole moment mu (Debye): 2.0997
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1034.7498
Zero-point vibrational energy (Hartree): 0.147591
Internal energy at 0 K (Hartree): -439.011914
Internal energy at 298.15 K (Hartree): -439.003772
Enthalpy at 298.15 K (Hartree): -439.002828
Free energy at 298.15 K (Hartree): -439.044074
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1704.192707254
Atomization energy at 298.15 K (kcal/mol): -1715.0812434221
Atomization enthalpy at 298.15 K (kcal/mol): -1725.157155435
Atomization free energy at 298.15 K (kcal/mol): -1581.239848812