Molecule SMILES: c1[nH]c(c(n1)OC=O)N
Rotational constants A, B, C (GHz): 3.39847, 1.14491, 0.86807
Dipole moment mu (Debye): 5.5661
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1234.4112
Zero-point vibrational energy (Hartree): 0.101927
Internal energy at 0 K (Hartree): -470.052815
Internal energy at 298.15 K (Hartree): -470.044471
Enthalpy at 298.15 K (Hartree): -470.043527
Free energy at 298.15 K (Hartree): -470.086802
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1432.9927300891
Atomization energy at 298.15 K (kcal/mol): -1440.199043445
Atomization enthalpy at 298.15 K (kcal/mol): -1447.902971438
Atomization free energy at 298.15 K (kcal/mol): -1337.312040296