Molecule SMILES: Cn1cnc(n1)CC=O
Rotational constants A, B, C (GHz): 4.90104, 0.858, 0.79061
Dipole moment mu (Debye): 5.1354
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1428.2374
Zero-point vibrational energy (Hartree): 0.124412
Internal energy at 0 K (Hartree): -434.104374
Internal energy at 298.15 K (Hartree): -434.095692
Enthalpy at 298.15 K (Hartree): -434.094748
Free energy at 298.15 K (Hartree): -434.139465
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1601.679699469
Atomization energy at 298.15 K (kcal/mol): -1610.45164778
Atomization enthalpy at 298.15 K (kcal/mol): -1619.341567783
Atomization free energy at 298.15 K (kcal/mol): -1493.576841512