Molecule SMILES: c1c(noc1OC=O)N
Rotational constants A, B, C (GHz): 7.2609, 0.84688, 0.76814
Dipole moment mu (Debye): 3.9013
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1367.0892
Zero-point vibrational energy (Hartree): 0.088766
Internal energy at 0 K (Hartree): -489.89023
Internal energy at 298.15 K (Hartree): -489.882299
Enthalpy at 298.15 K (Hartree): -489.881355
Free energy at 298.15 K (Hartree): -489.923445
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1343.240117819
Atomization energy at 298.15 K (kcal/mol): -1349.817039648
Atomization enthalpy at 298.15 K (kcal/mol): -1356.927971636
Atomization free energy at 298.15 K (kcal/mol): -1253.812555211