Molecule SMILES: CC1CN2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.18173, 1.64279, 1.34749
Dipole moment mu (Debye): 3.8926
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1080.6373
Zero-point vibrational energy (Hartree): 0.170434
Internal energy at 0 K (Hartree): -403.151961
Internal energy at 298.15 K (Hartree): -403.143305
Enthalpy at 298.15 K (Hartree): -403.142361
Free energy at 298.15 K (Hartree): -403.184947
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1928.406693026
Atomization energy at 298.15 K (kcal/mol): -1940.750422565
Atomization enthalpy at 298.15 K (kcal/mol): -1952.012326588
Atomization free energy at 298.15 K (kcal/mol): -1792.857218918