Molecule SMILES: CC(=O)Oc1nc[nH]n1
Rotational constants A, B, C (GHz): 4.99598, 1.02146, 0.99935
Dipole moment mu (Debye): 2.3536
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1197.0563
Zero-point vibrational energy (Hartree): 0.101435
Internal energy at 0 K (Hartree): -470.058702
Internal energy at 298.15 K (Hartree): -470.050641
Enthalpy at 298.15 K (Hartree): -470.049697
Free energy at 298.15 K (Hartree): -470.092936
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1436.686875572
Atomization energy at 298.15 K (kcal/mol): -1444.070773975
Atomization enthalpy at 298.15 K (kcal/mol): -1451.774701968
Atomization free energy at 298.15 K (kcal/mol): -1341.161180502