Molecule SMILES: CCC(=O)n1cnnc1
Rotational constants A, B, C (GHz): 4.61119, 1.03666, 0.85529
Dipole moment mu (Debye): 4.8474
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1301.12
Zero-point vibrational energy (Hartree): 0.12473
Internal energy at 0 K (Hartree): -434.108975
Internal energy at 298.15 K (Hartree): -434.100702
Enthalpy at 298.15 K (Hartree): -434.099757
Free energy at 298.15 K (Hartree): -434.142722
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1604.566868378
Atomization energy at 298.15 K (kcal/mol): -1613.59546787
Atomization enthalpy at 298.15 K (kcal/mol): -1622.484760364
Atomization free energy at 298.15 K (kcal/mol): -1495.620638325