Molecule SMILES: CCN1CC1C(=O)OC
Rotational constants A, B, C (GHz): 3.75172, 0.87728, 0.80694
Dipole moment mu (Debye): 1.1002
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1515.6439
Zero-point vibrational energy (Hartree): 0.169198
Internal energy at 0 K (Hartree): -440.288633
Internal energy at 298.15 K (Hartree): -440.278606
Enthalpy at 298.15 K (Hartree): -440.277662
Free energy at 298.15 K (Hartree): -440.324402
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1877.493750311
Atomization energy at 298.15 K (kcal/mol): -1888.9765375021
Atomization enthalpy at 298.15 K (kcal/mol): -1900.238441525
Atomization free energy at 298.15 K (kcal/mol): -1743.4346100781