Molecule SMILES: CN1CC2(O)CC12C
Rotational constants A, B, C (GHz): 3.02627, 1.94914, 1.52373
Dipole moment mu (Debye): 1.8014
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 920.6884
Zero-point vibrational energy (Hartree): 0.163712
Internal energy at 0 K (Hartree): -365.014934
Internal energy at 298.15 K (Hartree): -365.00638
Enthalpy at 298.15 K (Hartree): -365.005435
Free energy at 298.15 K (Hartree): -365.04715
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1746.269068231
Atomization energy at 298.15 K (kcal/mol): -1757.787623435
Atomization enthalpy at 298.15 K (kcal/mol): -1768.456531453
Atomization free energy at 298.15 K (kcal/mol): -1619.363530598