Molecule SMILES: Cn1nc(nn1)CC=O
Rotational constants A, B, C (GHz): 5.01025, 0.86308, 0.7997
Dipole moment mu (Debye): 3.5985
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1400.5342
Zero-point vibrational energy (Hartree): 0.112125
Internal energy at 0 K (Hartree): -450.124671
Internal energy at 298.15 K (Hartree): -450.116091
Enthalpy at 298.15 K (Hartree): -450.115146
Free energy at 298.15 K (Hartree): -450.160004
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1465.812078298
Atomization energy at 298.15 K (kcal/mol): -1473.758852274
Atomization enthalpy at 298.15 K (kcal/mol): -1482.055148763
Atomization free energy at 298.15 K (kcal/mol): -1364.238451486