Molecule SMILES: c1nc(c(o1)N)NC=O
Rotational constants A, B, C (GHz): 3.28697, 1.42196, 1.00701
Dipole moment mu (Debye): 1.0506
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1084.5746
Zero-point vibrational energy (Hartree): 0.102986
Internal energy at 0 K (Hartree): -470.06074
Internal energy at 298.15 K (Hartree): -470.053128
Enthalpy at 298.15 K (Hartree): -470.052184
Free energy at 298.15 K (Hartree): -470.093267
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1437.965738914
Atomization energy at 298.15 K (kcal/mol): -1445.631388858
Atomization enthalpy at 298.15 K (kcal/mol): -1453.335316851
Atomization free energy at 298.15 K (kcal/mol): -1341.368885981