Molecule SMILES: c1c(nc(o1)N)OC=O
Rotational constants A, B, C (GHz): 5.02716, 0.93357, 0.79008
Dipole moment mu (Debye): 5.345
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1321.2292
Zero-point vibrational energy (Hartree): 0.089318
Internal energy at 0 K (Hartree): -489.931434
Internal energy at 298.15 K (Hartree): -489.923487
Enthalpy at 298.15 K (Hartree): -489.922543
Free energy at 298.15 K (Hartree): -489.964916
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1369.095998655
Atomization energy at 298.15 K (kcal/mol): -1375.66288034
Atomization enthalpy at 298.15 K (kcal/mol): -1382.773812328
Atomization free energy at 298.15 K (kcal/mol): -1279.83598095