Molecule SMILES: CC(O)C1=CC=NN1C
Rotational constants A, B, C (GHz): 2.63764, 1.42884, 1.01109
Dipole moment mu (Debye): 1.7622
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1197.2361
Zero-point vibrational energy (Hartree): 0.159945
Internal energy at 0 K (Hartree): -419.230849
Internal energy at 298.15 K (Hartree): -419.22172
Enthalpy at 298.15 K (Hartree): -419.220776
Free energy at 298.15 K (Hartree): -419.264829
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1829.305451674
Atomization energy at 298.15 K (kcal/mol): -1840.463189203
Atomization enthalpy at 298.15 K (kcal/mol): -1851.132097221
Atomization free energy at 298.15 K (kcal/mol): -1700.7570954791