Molecule SMILES: Cc1c(coc(=O)n1)N
Rotational constants A, B, C (GHz): 3.09397, 1.44018, 0.99055
Dipole moment mu (Debye): 6.8366
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1126.6415
Zero-point vibrational energy (Hartree): 0.112516
Internal energy at 0 K (Hartree): -453.998797
Internal energy at 298.15 K (Hartree): -453.99062
Enthalpy at 298.15 K (Hartree): -453.989676
Free energy at 298.15 K (Hartree): -454.031647
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1547.7001202711
Atomization energy at 298.15 K (kcal/mol): -1555.900407883
Atomization enthalpy at 298.15 K (kcal/mol): -1564.197331881
Atomization free energy at 298.15 K (kcal/mol): -1444.928578778