Molecule SMILES: Cc1c(ocn1)C(=O)N
Rotational constants A, B, C (GHz): 2.70784, 1.56976, 0.99985
Dipole moment mu (Debye): 3.3725
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1113.7101
Zero-point vibrational energy (Hartree): 0.112816
Internal energy at 0 K (Hartree): -454.023205
Internal energy at 298.15 K (Hartree): -454.014529
Enthalpy at 298.15 K (Hartree): -454.013585
Free energy at 298.15 K (Hartree): -454.057145
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1563.0163599431
Atomization energy at 298.15 K (kcal/mol): -1570.903520564
Atomization enthalpy at 298.15 K (kcal/mol): -1579.200444562
Atomization free energy at 298.15 K (kcal/mol): -1460.9288032601