Molecule SMILES: CC(=O)c1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 2.67635, 1.5581, 0.99179
Dipole moment mu (Debye): 1.2359
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1136.1655
Zero-point vibrational energy (Hartree): 0.125341
Internal energy at 0 K (Hartree): -434.112774
Internal energy at 298.15 K (Hartree): -434.104229
Enthalpy at 298.15 K (Hartree): -434.103285
Free energy at 298.15 K (Hartree): -434.145989
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1606.950775069
Atomization energy at 298.15 K (kcal/mol): -1615.808692113
Atomization enthalpy at 298.15 K (kcal/mol): -1624.698612116
Atomization free energy at 298.15 K (kcal/mol): -1497.6707102281