Molecule SMILES: Cn1ccnc1CO
Rotational constants A, B, C (GHz): 3.41635, 1.92005, 1.32848
Dipole moment mu (Debye): 2.6846
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 912.7328
Zero-point vibrational energy (Hartree): 0.132303
Internal energy at 0 K (Hartree): -379.954128
Internal energy at 298.15 K (Hartree): -379.9464
Enthalpy at 298.15 K (Hartree): -379.945456
Free energy at 298.15 K (Hartree): -379.986314
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1559.851204547
Atomization energy at 298.15 K (kcal/mol): -1569.221796444
Atomization enthalpy at 298.15 K (kcal/mol): -1578.112343956
Atomization free energy at 298.15 K (kcal/mol): -1452.675177383