Molecule SMILES: CC12NC(C1CO)C2=O
Rotational constants A, B, C (GHz): 2.80896, 1.21122, 1.01842
Dipole moment mu (Debye): 1.6135
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1208.6541
Zero-point vibrational energy (Hartree): 0.146707
Internal energy at 0 K (Hartree): -439.027287
Internal energy at 298.15 K (Hartree): -439.018329
Enthalpy at 298.15 K (Hartree): -439.017384
Free energy at 298.15 K (Hartree): -439.061109
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1713.839403111
Atomization energy at 298.15 K (kcal/mol): -1724.215891935
Atomization enthalpy at 298.15 K (kcal/mol): -1734.291176439
Atomization free energy at 298.15 K (kcal/mol): -1591.929464627