Molecule SMILES: c1cn(cc1N)CC=O
Rotational constants A, B, C (GHz): 4.27165, 0.86939, 0.77439
Dipole moment mu (Debye): 1.3586
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1441.8195
Zero-point vibrational energy (Hartree): 0.135655
Internal energy at 0 K (Hartree): -418.036119
Internal energy at 298.15 K (Hartree): -418.027169
Enthalpy at 298.15 K (Hartree): -418.026225
Free energy at 298.15 K (Hartree): -418.071094
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1707.453244018
Atomization energy at 298.15 K (kcal/mol): -1716.9462001701
Atomization enthalpy at 298.15 K (kcal/mol): -1726.429116178
Atomization free energy at 298.15 K (kcal/mol): -1592.90022105