Molecule SMILES: CCC1CC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.59935, 1.13767, 0.95872
Dipole moment mu (Debye): 2.5515
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1268.3079
Zero-point vibrational energy (Hartree): 0.171341
Internal energy at 0 K (Hartree): -403.156131
Internal energy at 298.15 K (Hartree): -403.147641
Enthalpy at 298.15 K (Hartree): -403.146697
Free energy at 298.15 K (Hartree): -403.189359
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1931.0234055561
Atomization energy at 298.15 K (kcal/mol): -1943.4713015891
Atomization enthalpy at 298.15 K (kcal/mol): -1954.733205612
Atomization free energy at 298.15 K (kcal/mol): -1795.6257886261