Molecule SMILES: c1cn(cn1)CC=O
Rotational constants A, B, C (GHz): 6.704, 1.17403, 1.08
Dipole moment mu (Debye): 1.483
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1041.9944
Zero-point vibrational energy (Hartree): 0.107872
Internal energy at 0 K (Hartree): -378.756861
Internal energy at 298.15 K (Hartree): -378.74969
Enthalpy at 298.15 K (Hartree): -378.748745
Free energy at 298.15 K (Hartree): -378.789737
Heat capacity at 298.15 K (cal/mol K): 24.912
Atomization energy at 0 K (kcal/mol): -1436.407006558
Atomization energy at 298.15 K (kcal/mol): -1444.35001548
Atomization enthalpy at 298.15 K (kcal/mol): -1452.053943473
Atomization free energy at 298.15 K (kcal/mol): -1343.034922376