Molecule SMILES: c1cnn(c1)CCC=O
Rotational constants A, B, C (GHz): 6.14278, 0.72856, 0.68936
Dipole moment mu (Debye): 2.0946
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1579.5143
Zero-point vibrational energy (Hartree): 0.136657
Internal energy at 0 K (Hartree): -418.033833
Internal energy at 298.15 K (Hartree): -418.025371
Enthalpy at 298.15 K (Hartree): -418.024427
Free energy at 298.15 K (Hartree): -418.069014
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1706.0187584441
Atomization energy at 298.15 K (kcal/mol): -1715.8179389881
Atomization enthalpy at 298.15 K (kcal/mol): -1725.300854996
Atomization free energy at 298.15 K (kcal/mol): -1591.59500233