Molecule SMILES: C(=O)Oc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.48229, 1.15078, 0.88168
Dipole moment mu (Debye): 3.2101
Isotropic polarizability alpha (Bohr^3): 62.49
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1203.9669
Zero-point vibrational energy (Hartree): 0.090214
Internal energy at 0 K (Hartree): -486.078034
Internal energy at 298.15 K (Hartree): -486.069946
Enthalpy at 298.15 K (Hartree): -486.069002
Free energy at 298.15 K (Hartree): -486.11138
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1300.213708216
Atomization energy at 298.15 K (kcal/mol): -1306.691483623
Atomization enthalpy at 298.15 K (kcal/mol): -1313.802415611
Atomization free energy at 298.15 K (kcal/mol): -1210.508159121