Molecule SMILES: c1nc2c(o1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.07605, 1.31872, 1.05364
Dipole moment mu (Debye): 2.127
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1024.9398
Zero-point vibrational energy (Hartree): 0.091534
Internal energy at 0 K (Hartree): -452.797835
Internal energy at 298.15 K (Hartree): -452.791089
Enthalpy at 298.15 K (Hartree): -452.790145
Free energy at 298.15 K (Hartree): -452.829386
Heat capacity at 298.15 K (cal/mol K): 25.128
Atomization energy at 0 K (kcal/mol): -1421.9372765271
Atomization energy at 298.15 K (kcal/mol): -1429.2584240301
Atomization enthalpy at 298.15 K (kcal/mol): -1436.3693560181
Atomization free energy at 298.15 K (kcal/mol): -1331.7215626151