Molecule SMILES: Cc1c(oc(n1)C=O)N
Rotational constants A, B, C (GHz): 3.45326, 1.17538, 0.88237
Dipole moment mu (Debye): 5.3732
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1251.702
Zero-point vibrational energy (Hartree): 0.11192
Internal energy at 0 K (Hartree): -453.995377
Internal energy at 298.15 K (Hartree): -453.986679
Enthalpy at 298.15 K (Hartree): -453.985735
Free energy at 298.15 K (Hartree): -454.029292
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1545.5540394911
Atomization energy at 298.15 K (kcal/mol): -1553.427394914
Atomization enthalpy at 298.15 K (kcal/mol): -1561.724318912
Atomization free energy at 298.15 K (kcal/mol): -1443.450795083