Molecule SMILES: Cc1n[nH]c(=O)n1C
Rotational constants A, B, C (GHz): 3.45269, 2.13912, 1.34309
Dipole moment mu (Debye): 3.2014
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 878.6745
Zero-point vibrational energy (Hartree): 0.119787
Internal energy at 0 K (Hartree): -396.036706
Internal energy at 298.15 K (Hartree): -396.028802
Enthalpy at 298.15 K (Hartree): -396.027858
Free energy at 298.15 K (Hartree): -396.068861
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1463.065471405
Atomization energy at 298.15 K (kcal/mol): -1471.436441465
Atomization enthalpy at 298.15 K (kcal/mol): -1479.733992972
Atomization free energy at 298.15 K (kcal/mol): -1362.247365429