Molecule SMILES: c1cn(nc1N)CC=O
Rotational constants A, B, C (GHz): 4.38676, 0.89762, 0.79979
Dipole moment mu (Debye): 3.1747
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1391.0951
Zero-point vibrational energy (Hartree): 0.124572
Internal energy at 0 K (Hartree): -434.089226
Internal energy at 298.15 K (Hartree): -434.080573
Enthalpy at 298.15 K (Hartree): -434.079629
Free energy at 298.15 K (Hartree): -434.124662
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1592.174193137
Atomization energy at 298.15 K (kcal/mol): -1600.964339209
Atomization enthalpy at 298.15 K (kcal/mol): -1609.854259212
Atomization free energy at 298.15 K (kcal/mol): -1484.287825785