Molecule SMILES: CCC12NC1C(O)C2O
Rotational constants A, B, C (GHz): 2.98563, 1.26178, 1.06293
Dipole moment mu (Debye): 3.622
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1201.1232
Zero-point vibrational energy (Hartree): 0.170403
Internal energy at 0 K (Hartree): -440.241881
Internal energy at 298.15 K (Hartree): -440.232526
Enthalpy at 298.15 K (Hartree): -440.231582
Free energy at 298.15 K (Hartree): -440.276266
Heat capacity at 298.15 K (cal/mol K): 35.101
Atomization energy at 0 K (kcal/mol): -1848.156449543
Atomization energy at 298.15 K (kcal/mol): -1860.0609227821
Atomization enthalpy at 298.15 K (kcal/mol): -1871.322826805
Atomization free energy at 298.15 K (kcal/mol): -1713.2288368541