Molecule SMILES: CC(=O)n1nc(nn1)O
Rotational constants A, B, C (GHz): 4.52577, 1.1505, 0.92251
Dipole moment mu (Debye): 2.4501
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1169.1102
Zero-point vibrational energy (Hartree): 0.088768
Internal energy at 0 K (Hartree): -486.071537
Internal energy at 298.15 K (Hartree): -486.06368
Enthalpy at 298.15 K (Hartree): -486.062736
Free energy at 298.15 K (Hartree): -486.104572
Heat capacity at 298.15 K (cal/mol K): 27.703
Atomization energy at 0 K (kcal/mol): -1296.136782243
Atomization energy at 298.15 K (kcal/mol): -1302.759512229
Atomization enthalpy at 298.15 K (kcal/mol): -1309.870444217
Atomization free energy at 298.15 K (kcal/mol): -1206.236077849