Molecule SMILES: N#CC1CNCCO1
Rotational constants A, B, C (GHz): 4.58126, 1.48356, 1.19514
Dipole moment mu (Debye): 4.6847
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 975.0661
Zero-point vibrational energy (Hartree): 0.133023
Internal energy at 0 K (Hartree): -379.921873
Internal energy at 298.15 K (Hartree): -379.914781
Enthalpy at 298.15 K (Hartree): -379.913837
Free energy at 298.15 K (Hartree): -379.953206
Heat capacity at 298.15 K (cal/mol K): 26.765
Atomization energy at 0 K (kcal/mol): -1539.610901752
Atomization energy at 298.15 K (kcal/mol): -1549.380589373
Atomization enthalpy at 298.15 K (kcal/mol): -1558.271136885
Atomization free energy at 298.15 K (kcal/mol): -1431.899609411