Molecule SMILES: CC1N2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.97386, 2.44799, 1.73671
Dipole moment mu (Debye): 1.8568
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 804.2642
Zero-point vibrational energy (Hartree): 0.143913
Internal energy at 0 K (Hartree): -363.844112
Internal energy at 298.15 K (Hartree): -363.837337
Enthalpy at 298.15 K (Hartree): -363.836393
Free energy at 298.15 K (Hartree): -363.874851
Heat capacity at 298.15 K (cal/mol K): 26.573
Atomization energy at 0 K (kcal/mol): -1639.419345747
Atomization energy at 298.15 K (kcal/mol): -1650.277133974
Atomization enthalpy at 298.15 K (kcal/mol): -1659.760677491
Atomization free energy at 298.15 K (kcal/mol): -1524.957939093