Molecule SMILES: NC(CO)C1=NC=CO1
Rotational constants A, B, C (GHz): 4.10587, 0.94705, 0.91525
Dipole moment mu (Debye): 1.7839
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1309.6497
Zero-point vibrational energy (Hartree): 0.137121
Internal energy at 0 K (Hartree): -455.15948
Internal energy at 298.15 K (Hartree): -455.150684
Enthalpy at 298.15 K (Hartree): -455.14974
Free energy at 298.15 K (Hartree): -455.194542
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1648.187529004
Atomization energy at 298.15 K (kcal/mol): -1657.776494033
Atomization enthalpy at 298.15 K (kcal/mol): -1667.259410041
Atomization free energy at 298.15 K (kcal/mol): -1533.433075647