Molecule SMILES: Cn1cc(nn1)CC=O
Rotational constants A, B, C (GHz): 4.58754, 0.86562, 0.78656
Dipole moment mu (Debye): 4.1475
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1429.5681
Zero-point vibrational energy (Hartree): 0.12374
Internal energy at 0 K (Hartree): -434.077469
Internal energy at 298.15 K (Hartree): -434.068689
Enthalpy at 298.15 K (Hartree): -434.067745
Free energy at 298.15 K (Hartree): -434.113321
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1584.7965698241
Atomization energy at 298.15 K (kcal/mol): -1593.5070222531
Atomization enthalpy at 298.15 K (kcal/mol): -1602.396942256
Atomization free energy at 298.15 K (kcal/mol): -1477.171246216