Molecule SMILES: OC12CC3NC(C13)C2=O
Rotational constants A, B, C (GHz): 2.7101, 1.97937, 1.39616
Dipole moment mu (Debye): 3.1552
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 913.6914
Zero-point vibrational energy (Hartree): 0.125226
Internal energy at 0 K (Hartree): -437.835958
Internal energy at 298.15 K (Hartree): -437.828946
Enthalpy at 298.15 K (Hartree): -437.828001
Free energy at 298.15 K (Hartree): -437.867133
Heat capacity at 298.15 K (cal/mol K): 28.258
Atomization energy at 0 K (kcal/mol): -1594.121353564
Atomization energy at 298.15 K (kcal/mol): -1603.941869414
Atomization enthalpy at 298.15 K (kcal/mol): -1612.831161908
Atomization free energy at 298.15 K (kcal/mol): -1483.921360529