Molecule SMILES: c1nn(c(=O)o1)CC=O
Rotational constants A, B, C (GHz): 3.5442, 1.11375, 0.89349
Dipole moment mu (Debye): 2.4734
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1199.7933
Zero-point vibrational energy (Hartree): 0.088533
Internal energy at 0 K (Hartree): -489.918443
Internal energy at 298.15 K (Hartree): -489.910619
Enthalpy at 298.15 K (Hartree): -489.909675
Free energy at 298.15 K (Hartree): -489.952402
Heat capacity at 298.15 K (cal/mol K): 26.726
Atomization energy at 0 K (kcal/mol): -1360.9440292361
Atomization energy at 298.15 K (kcal/mol): -1367.588094528
Atomization enthalpy at 298.15 K (kcal/mol): -1374.699026516
Atomization free energy at 298.15 K (kcal/mol): -1271.983333324