Molecule SMILES: CC1C2N1CCC2=O
Rotational constants A, B, C (GHz): 3.07771, 2.01466, 1.72561
Dipole moment mu (Debye): 2.4685
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 839.8253
Zero-point vibrational energy (Hartree): 0.142915
Internal energy at 0 K (Hartree): -363.863869
Internal energy at 298.15 K (Hartree): -363.856601
Enthalpy at 298.15 K (Hartree): -363.855657
Free energy at 298.15 K (Hartree): -363.895337
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1651.81704106
Atomization energy at 298.15 K (kcal/mol): -1662.3654673501
Atomization enthalpy at 298.15 K (kcal/mol): -1671.849010867
Atomization free energy at 298.15 K (kcal/mol): -1537.813088467