Molecule SMILES: N#CCC1OCC11CN1
Rotational constants A, B, C (GHz): 3.65365, 1.00641, 0.86671
Dipole moment mu (Debye): 4.6687
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1311.0252
Zero-point vibrational energy (Hartree): 0.135984
Internal energy at 0 K (Hartree): -417.966984
Internal energy at 298.15 K (Hartree): -417.958548
Enthalpy at 298.15 K (Hartree): -417.957604
Free energy at 298.15 K (Hartree): -418.000885
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1664.0704093031
Atomization energy at 298.15 K (kcal/mol): -1673.885905081
Atomization enthalpy at 298.15 K (kcal/mol): -1683.368821089
Atomization free energy at 298.15 K (kcal/mol): -1548.843441669