Molecule SMILES: Cc1c(nn[nH]1)OC=O
Rotational constants A, B, C (GHz): 3.33033, 1.14994, 0.86974
Dipole moment mu (Debye): 5.7428
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1240.7839
Zero-point vibrational energy (Hartree): 0.100738
Internal energy at 0 K (Hartree): -470.025232
Internal energy at 298.15 K (Hartree): -470.01696
Enthalpy at 298.15 K (Hartree): -470.016016
Free energy at 298.15 K (Hartree): -470.059187
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1415.6841493421
Atomization energy at 298.15 K (kcal/mol): -1422.935643346
Atomization enthalpy at 298.15 K (kcal/mol): -1430.639571339
Atomization free energy at 298.15 K (kcal/mol): -1319.983379261