Molecule SMILES: CC(=O)c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 2.78162, 1.55794, 1.00567
Dipole moment mu (Debye): 1.9326
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1109.7474
Zero-point vibrational energy (Hartree): 0.113917
Internal energy at 0 K (Hartree): -450.161661
Internal energy at 298.15 K (Hartree): -450.153334
Enthalpy at 298.15 K (Hartree): -450.15239
Free energy at 298.15 K (Hartree): -450.194917
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1489.023636208
Atomization energy at 298.15 K (kcal/mol): -1497.129169961
Atomization enthalpy at 298.15 K (kcal/mol): -1505.4260939591
Atomization free energy at 298.15 K (kcal/mol): -1386.146673203