Molecule SMILES: O=CN1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.27961, 1.73953, 1.38179
Dipole moment mu (Debye): 4.9969
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 980.8256
Zero-point vibrational energy (Hartree): 0.124764
Internal energy at 0 K (Hartree): -437.907187
Internal energy at 298.15 K (Hartree): -437.899558
Enthalpy at 298.15 K (Hartree): -437.898613
Free energy at 298.15 K (Hartree): -437.939676
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1638.8181921251
Atomization energy at 298.15 K (kcal/mol): -1648.2515349221
Atomization enthalpy at 298.15 K (kcal/mol): -1657.140827416
Atomization free energy at 298.15 K (kcal/mol): -1529.442745916