Molecule SMILES: c1c(nno1)CC=O
Rotational constants A, B, C (GHz): 6.37792, 1.15808, 1.07667
Dipole moment mu (Debye): 2.193
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1023.9599
Zero-point vibrational energy (Hartree): 0.082487
Internal energy at 0 K (Hartree): -414.640856
Internal energy at 298.15 K (Hartree): -414.633837
Enthalpy at 298.15 K (Hartree): -414.632893
Free energy at 298.15 K (Hartree): -414.673823
Heat capacity at 298.15 K (cal/mol K): 23.756
Atomization energy at 0 K (kcal/mol): -1227.279592164
Atomization energy at 298.15 K (kcal/mol): -1233.5402494571
Atomization enthalpy at 298.15 K (kcal/mol): -1240.0588129491
Atomization free energy at 298.15 K (kcal/mol): -1147.079549401