Molecule SMILES: CC(=O)Nc1[nH]ccn1
Rotational constants A, B, C (GHz): 5.03046, 1.03777, 0.8649
Dipole moment mu (Debye): 1.7137
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1291.3584
Zero-point vibrational energy (Hartree): 0.126065
Internal energy at 0 K (Hartree): -434.151497
Internal energy at 298.15 K (Hartree): -434.143203
Enthalpy at 298.15 K (Hartree): -434.142258
Free energy at 298.15 K (Hartree): -434.186423
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1631.249806076
Atomization energy at 298.15 K (kcal/mol): -1640.2652278791
Atomization enthalpy at 298.15 K (kcal/mol): -1649.1545203731
Atomization free energy at 298.15 K (kcal/mol): -1523.043409134