Molecule SMILES: OC1CN2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.18046, 2.01505, 1.29043
Dipole moment mu (Debye): 1.3912
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1002.6212
Zero-point vibrational energy (Hartree): 0.148272
Internal energy at 0 K (Hartree): -439.081257
Internal energy at 298.15 K (Hartree): -439.073286
Enthalpy at 298.15 K (Hartree): -439.072342
Free energy at 298.15 K (Hartree): -439.114212
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1747.706063841
Atomization energy at 298.15 K (kcal/mol): -1758.7019040481
Atomization enthalpy at 298.15 K (kcal/mol): -1768.777816061
Atomization free energy at 298.15 K (kcal/mol): -1625.252075054