Molecule SMILES: N#CC1NCC2OCC12
Rotational constants A, B, C (GHz): 2.47302, 1.70766, 1.2786
Dipole moment mu (Debye): 5.151
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1006.2229
Zero-point vibrational energy (Hartree): 0.138818
Internal energy at 0 K (Hartree): -417.990017
Internal energy at 298.15 K (Hartree): -417.98251
Enthalpy at 298.15 K (Hartree): -417.981566
Free energy at 298.15 K (Hartree): -418.022718
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1678.5238241
Atomization energy at 298.15 K (kcal/mol): -1688.922275739
Atomization enthalpy at 298.15 K (kcal/mol): -1698.405191747
Atomization free energy at 298.15 K (kcal/mol): -1562.543845666