Molecule SMILES: c1cn(c(c1N)O)C=O
Rotational constants A, B, C (GHz): 3.39653, 1.28059, 0.93373
Dipole moment mu (Debye): 3.4877
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1169.9942
Zero-point vibrational energy (Hartree): 0.113071
Internal energy at 0 K (Hartree): -453.986851
Internal energy at 298.15 K (Hartree): -453.978451
Enthalpy at 298.15 K (Hartree): -453.977506
Free energy at 298.15 K (Hartree): -454.019618
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1540.203897757
Atomization energy at 298.15 K (kcal/mol): -1548.264250862
Atomization enthalpy at 298.15 K (kcal/mol): -1556.560547351
Atomization free energy at 298.15 K (kcal/mol): -1437.380273017