Molecule SMILES: C1CC11OCCN2CC12
Rotational constants A, B, C (GHz): 2.84279, 1.6478, 1.26949
Dipole moment mu (Debye): 0.4874
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1050.7779
Zero-point vibrational energy (Hartree): 0.172731
Internal energy at 0 K (Hartree): -403.103062
Internal energy at 298.15 K (Hartree): -403.09548
Enthalpy at 298.15 K (Hartree): -403.094536
Free energy at 298.15 K (Hartree): -403.134891
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1897.7221304351
Atomization energy at 298.15 K (kcal/mol): -1910.73980464
Atomization enthalpy at 298.15 K (kcal/mol): -1922.001708663
Atomization free energy at 298.15 K (kcal/mol): -1761.446628414