Molecule SMILES: N#CC1CNCCCO1
Rotational constants A, B, C (GHz): 3.20152, 1.15751, 0.92264
Dipole moment mu (Debye): 4.9333
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1264.2884
Zero-point vibrational energy (Hartree): 0.1613
Internal energy at 0 K (Hartree): -419.203634
Internal energy at 298.15 K (Hartree): -419.195086
Enthalpy at 298.15 K (Hartree): -419.194142
Free energy at 298.15 K (Hartree): -419.23714
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -1812.227794239
Atomization energy at 298.15 K (kcal/mol): -1823.750114497
Atomization enthalpy at 298.15 K (kcal/mol): -1834.419022515
Atomization free energy at 298.15 K (kcal/mol): -1683.381998778