Molecule SMILES: CC1OC11CCN2CC12
Rotational constants A, B, C (GHz): 3.44545, 1.24111, 1.14535
Dipole moment mu (Debye): 2.6232
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1163.1252
Zero-point vibrational energy (Hartree): 0.17162
Internal energy at 0 K (Hartree): -403.11708
Internal energy at 298.15 K (Hartree): -403.108981
Enthalpy at 298.15 K (Hartree): -403.108037
Free energy at 298.15 K (Hartree): -403.149535
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1906.5185515971
Atomization energy at 298.15 K (kcal/mol): -1919.2118036491
Atomization enthalpy at 298.15 K (kcal/mol): -1930.473707672
Atomization free energy at 298.15 K (kcal/mol): -1770.6358702101