Molecule SMILES: CN1CC2(O)CCC12
Rotational constants A, B, C (GHz): 3.26893, 1.89561, 1.49476
Dipole moment mu (Debye): 0.9344
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 921.7915
Zero-point vibrational energy (Hartree): 0.164728
Internal energy at 0 K (Hartree): -365.01676
Internal energy at 298.15 K (Hartree): -365.008678
Enthalpy at 298.15 K (Hartree): -365.007734
Free energy at 298.15 K (Hartree): -365.048872
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1747.414899665
Atomization energy at 298.15 K (kcal/mol): -1759.229639117
Atomization enthalpy at 298.15 K (kcal/mol): -1769.899174644
Atomization free energy at 298.15 K (kcal/mol): -1620.444101096