Molecule SMILES: c1cnc(cn1)CC=O
Rotational constants A, B, C (GHz): 4.44081, 0.97636, 0.87058
Dipole moment mu (Debye): 2.3811
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1283.0311
Zero-point vibrational energy (Hartree): 0.113635
Internal energy at 0 K (Hartree): -416.863073
Internal energy at 298.15 K (Hartree): -416.855449
Enthalpy at 298.15 K (Hartree): -416.854505
Free energy at 298.15 K (Hartree): -416.89655
Heat capacity at 298.15 K (cal/mol K): 27.183
Atomization energy at 0 K (kcal/mol): -1599.207941518
Atomization energy at 298.15 K (kcal/mol): -1607.755869116
Atomization enthalpy at 298.15 K (kcal/mol): -1616.052793114
Atomization free energy at 298.15 K (kcal/mol): -1497.08587184