Molecule SMILES: Cc1[nH]c(=O)cc(n1)N
Rotational constants A, B, C (GHz): 1.96129, 1.8733, 0.96431
Dipole moment mu (Debye): 3.838
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1169.0136
Zero-point vibrational energy (Hartree): 0.126133
Internal energy at 0 K (Hartree): -434.162594
Internal energy at 298.15 K (Hartree): -434.154328
Enthalpy at 298.15 K (Hartree): -434.153384
Free energy at 298.15 K (Hartree): -434.195431
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1638.213273449
Atomization energy at 298.15 K (kcal/mol): -1647.2462655041
Atomization enthalpy at 298.15 K (kcal/mol): -1656.136185507
Atomization free energy at 298.15 K (kcal/mol): -1528.696010206