Molecule SMILES: CC(=O)c1c(cno1)N
Rotational constants A, B, C (GHz): 2.67687, 1.5893, 1.00421
Dipole moment mu (Debye): 2.0309
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1112.8646
Zero-point vibrational energy (Hartree): 0.112205
Internal energy at 0 K (Hartree): -453.964195
Internal energy at 298.15 K (Hartree): -453.955835
Enthalpy at 298.15 K (Hartree): -453.95489
Free energy at 298.15 K (Hartree): -453.99752
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1525.9870538531
Atomization energy at 298.15 K (kcal/mol): -1534.072507318
Atomization enthalpy at 298.15 K (kcal/mol): -1542.368803807
Atomization free energy at 298.15 K (kcal/mol): -1423.5135791351