Molecule SMILES: c1c(oc(n1)NC=O)N
Rotational constants A, B, C (GHz): 3.532, 1.1975, 0.89863
Dipole moment mu (Debye): 0.6776
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1206.0337
Zero-point vibrational energy (Hartree): 0.102034
Internal energy at 0 K (Hartree): -470.053642
Internal energy at 298.15 K (Hartree): -470.045476
Enthalpy at 298.15 K (Hartree): -470.044531
Free energy at 298.15 K (Hartree): -470.08737
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1433.511680032
Atomization energy at 298.15 K (kcal/mol): -1440.82968999
Atomization enthalpy at 298.15 K (kcal/mol): -1448.532990474
Atomization free energy at 298.15 K (kcal/mol): -1337.668465408