Molecule SMILES: Cc1c(=O)oc(cn1)N
Rotational constants A, B, C (GHz): 3.21234, 1.43496, 0.99858
Dipole moment mu (Debye): 4.2729
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1128.5859
Zero-point vibrational energy (Hartree): 0.112301
Internal energy at 0 K (Hartree): -454.006724
Internal energy at 298.15 K (Hartree): -453.998514
Enthalpy at 298.15 K (Hartree): -453.99757
Free energy at 298.15 K (Hartree): -454.039369
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -1552.674384114
Atomization energy at 298.15 K (kcal/mol): -1560.853963929
Atomization enthalpy at 298.15 K (kcal/mol): -1569.150887927
Atomization free energy at 298.15 K (kcal/mol): -1449.774203276