Molecule SMILES: CC12NC(C3OC13)C2=O
Rotational constants A, B, C (GHz): 2.66376, 1.86664, 1.43828
Dipole moment mu (Debye): 0.4329
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 925.0914
Zero-point vibrational energy (Hartree): 0.124498
Internal energy at 0 K (Hartree): -437.83453
Internal energy at 298.15 K (Hartree): -437.827304
Enthalpy at 298.15 K (Hartree): -437.82636
Free energy at 298.15 K (Hartree): -437.865994
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1593.225270712
Atomization energy at 298.15 K (kcal/mol): -1602.9114996361
Atomization enthalpy at 298.15 K (kcal/mol): -1611.801419639
Atomization free energy at 298.15 K (kcal/mol): -1483.206627778