Molecule SMILES: CN1CC2(C)OCC12
Rotational constants A, B, C (GHz): 3.4179, 1.879, 1.501
Dipole moment mu (Debye): 2.066
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 924.1666
Zero-point vibrational energy (Hartree): 0.16453
Internal energy at 0 K (Hartree): -365.015739
Internal energy at 298.15 K (Hartree): -365.007738
Enthalpy at 298.15 K (Hartree): -365.006793
Free energy at 298.15 K (Hartree): -365.047745
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1746.774212976
Atomization energy at 298.15 K (kcal/mol): -1758.6397806571
Atomization enthalpy at 298.15 K (kcal/mol): -1769.308688675
Atomization free energy at 298.15 K (kcal/mol): -1619.736898453