Molecule SMILES: CC12NC3(C=O)C1OC23
Rotational constants A, B, C (GHz): 3.52546, 1.35925, 1.10869
Dipole moment mu (Debye): 2.7642
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1081.2794
Zero-point vibrational energy (Hartree): 0.122135
Internal energy at 0 K (Hartree): -437.777066
Internal energy at 298.15 K (Hartree): -437.769184
Enthalpy at 298.15 K (Hartree): -437.76824
Free energy at 298.15 K (Hartree): -437.809571
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1557.166093536
Atomization energy at 298.15 K (kcal/mol): -1566.440676556
Atomization enthalpy at 298.15 K (kcal/mol): -1575.330596559
Atomization free energy at 298.15 K (kcal/mol): -1447.800687471