Molecule SMILES: N#CCCNCC1CO1
Rotational constants A, B, C (GHz): 8.45889, 0.492, 0.48209
Dipole moment mu (Debye): 4.1265
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 2180.8543
Zero-point vibrational energy (Hartree): 0.158915
Internal energy at 0 K (Hartree): -419.184949
Internal energy at 298.15 K (Hartree): -419.17525
Enthalpy at 298.15 K (Hartree): -419.174305
Free energy at 298.15 K (Hartree): -419.221198
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1800.502788574
Atomization energy at 298.15 K (kcal/mol): -1811.302845973
Atomization enthalpy at 298.15 K (kcal/mol): -1821.971126482
Atomization free energy at 298.15 K (kcal/mol): -1673.3782503