Molecule SMILES: Cc1cn(cn1)C=O
Rotational constants A, B, C (GHz): 7.29258, 1.299, 1.11016
Dipole moment mu (Debye): 2.9696
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1016.1315
Zero-point vibrational energy (Hartree): 0.107968
Internal energy at 0 K (Hartree): -378.783896
Internal energy at 298.15 K (Hartree): -378.776681
Enthalpy at 298.15 K (Hartree): -378.775736
Free energy at 298.15 K (Hartree): -378.815556
Heat capacity at 298.15 K (cal/mol K): 25.662
Atomization energy at 0 K (kcal/mol): -1453.3717123731
Atomization energy at 298.15 K (kcal/mol): -1461.287110899
Atomization enthalpy at 298.15 K (kcal/mol): -1468.991038892
Atomization free energy at 298.15 K (kcal/mol): -1359.236577247