Molecule SMILES: C1C2N1CC21CCOC1
Rotational constants A, B, C (GHz): 3.95717, 1.23168, 1.13154
Dipole moment mu (Debye): 2.0724
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1135.161
Zero-point vibrational energy (Hartree): 0.173211
Internal energy at 0 K (Hartree): -403.099335
Internal energy at 298.15 K (Hartree): -403.091688
Enthalpy at 298.15 K (Hartree): -403.090744
Free energy at 298.15 K (Hartree): -403.132497
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1895.383404392
Atomization energy at 298.15 K (kcal/mol): -1908.360290512
Atomization enthalpy at 298.15 K (kcal/mol): -1919.622194535
Atomization free energy at 298.15 K (kcal/mol): -1759.944371868