Molecule SMILES: C(CO)c1nc([nH]n1)N
Rotational constants A, B, C (GHz): 4.67534, 0.81418, 0.72347
Dipole moment mu (Debye): 4.4586
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1521.8412
Zero-point vibrational energy (Hartree): 0.137624
Internal energy at 0 K (Hartree): -451.350808
Internal energy at 298.15 K (Hartree): -451.341707
Enthalpy at 298.15 K (Hartree): -451.340762
Free energy at 298.15 K (Hartree): -451.38544
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1607.372461117
Atomization energy at 298.15 K (kcal/mol): -1616.769408392
Atomization enthalpy at 298.15 K (kcal/mol): -1626.251696891
Atomization free energy at 298.15 K (kcal/mol): -1491.987988724