Molecule SMILES: CC1(O)CCN2CC12
Rotational constants A, B, C (GHz): 3.23172, 1.98736, 1.74141
Dipole moment mu (Debye): 2.7482
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 856.7408
Zero-point vibrational energy (Hartree): 0.16622
Internal energy at 0 K (Hartree): -365.04713
Internal energy at 298.15 K (Hartree): -365.039553
Enthalpy at 298.15 K (Hartree): -365.038609
Free energy at 298.15 K (Hartree): -365.078263
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1766.472347995
Atomization energy at 298.15 K (kcal/mol): -1778.603979492
Atomization enthalpy at 298.15 K (kcal/mol): -1789.273515019
Atomization free energy at 298.15 K (kcal/mol): -1638.887218115