Molecule SMILES: Cc1c(oc(=O)cn1)N
Rotational constants A, B, C (GHz): 3.08247, 1.46529, 0.99985
Dipole moment mu (Debye): 5.1589
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1120.6613
Zero-point vibrational energy (Hartree): 0.112112
Internal energy at 0 K (Hartree): -454.003797
Internal energy at 298.15 K (Hartree): -453.995536
Enthalpy at 298.15 K (Hartree): -453.994592
Free energy at 298.15 K (Hartree): -454.036547
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1550.8376652711
Atomization energy at 298.15 K (kcal/mol): -1558.985242127
Atomization enthalpy at 298.15 K (kcal/mol): -1567.282166125
Atomization free energy at 298.15 K (kcal/mol): -1448.003372878