Molecule SMILES: N#CCNC1C2COC12
Rotational constants A, B, C (GHz): 2.97893, 1.30339, 1.08237
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1123.444
Zero-point vibrational energy (Hartree): 0.136818
Internal energy at 0 K (Hartree): -417.952251
Internal energy at 298.15 K (Hartree): -417.944138
Enthalpy at 298.15 K (Hartree): -417.943194
Free energy at 298.15 K (Hartree): -417.985593
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1654.825319206
Atomization energy at 298.15 K (kcal/mol): -1664.843500391
Atomization enthalpy at 298.15 K (kcal/mol): -1674.326416399
Atomization free energy at 298.15 K (kcal/mol): -1539.247574041