Molecule SMILES: CN1CCOC2CC12
Rotational constants A, B, C (GHz): 3.17403, 2.15518, 1.4549
Dipole moment mu (Debye): 1.4274
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 902.6499
Zero-point vibrational energy (Hartree): 0.166753
Internal energy at 0 K (Hartree): -365.027186
Internal energy at 298.15 K (Hartree): -365.01974
Enthalpy at 298.15 K (Hartree): -365.018796
Free energy at 298.15 K (Hartree): -365.058699
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1753.957308499
Atomization energy at 298.15 K (kcal/mol): -1766.171143675
Atomization enthalpy at 298.15 K (kcal/mol): -1776.840679202
Atomization free energy at 298.15 K (kcal/mol): -1626.610632039