Molecule SMILES: c1c(c[nH]c1N)OC=O
Rotational constants A, B, C (GHz): 6.16193, 0.81358, 0.74346
Dipole moment mu (Debye): 5.6942
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1443.6882
Zero-point vibrational energy (Hartree): 0.112937
Internal energy at 0 K (Hartree): -453.98905
Internal energy at 298.15 K (Hartree): -453.980497
Enthalpy at 298.15 K (Hartree): -453.979552
Free energy at 298.15 K (Hartree): -454.022941
Heat capacity at 298.15 K (cal/mol K): 30.725
Atomization energy at 0 K (kcal/mol): -1541.5837900481
Atomization energy at 298.15 K (kcal/mol): -1549.548134276
Atomization enthalpy at 298.15 K (kcal/mol): -1557.844430765
Atomization free energy at 298.15 K (kcal/mol): -1439.465485424