Molecule SMILES: CC1C2OCC22CCN12
Rotational constants A, B, C (GHz): 2.39184, 1.93595, 1.26335
Dipole moment mu (Debye): 2.1998
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1044.528
Zero-point vibrational energy (Hartree): 0.171575
Internal energy at 0 K (Hartree): -403.076255
Internal energy at 298.15 K (Hartree): -403.068395
Enthalpy at 298.15 K (Hartree): -403.067451
Free energy at 298.15 K (Hartree): -403.108576
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1880.9004966721
Atomization energy at 298.15 K (kcal/mol): -1893.743723375
Atomization enthalpy at 298.15 K (kcal/mol): -1905.005627398
Atomization free energy at 298.15 K (kcal/mol): -1744.9337290791