Molecule SMILES: c1cn(c(n1)CO)C=O
Rotational constants A, B, C (GHz): 2.03559, 1.8037, 1.00009
Dipole moment mu (Debye): 1.1902
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1118.8366
Zero-point vibrational energy (Hartree): 0.113812
Internal energy at 0 K (Hartree): -453.993423
Internal energy at 298.15 K (Hartree): -453.985434
Enthalpy at 298.15 K (Hartree): -453.98449
Free energy at 298.15 K (Hartree): -454.026404
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1544.3278869051
Atomization energy at 298.15 K (kcal/mol): -1552.6461462091
Atomization enthalpy at 298.15 K (kcal/mol): -1560.943070207
Atomization free energy at 298.15 K (kcal/mol): -1441.638549091