Molecule SMILES: N#CCC1CCCO1
Rotational constants A, B, C (GHz): 5.33623, 1.20912, 1.04161
Dipole moment mu (Debye): 5.3288
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1110.53
Zero-point vibrational energy (Hartree): 0.143647
Internal energy at 0 K (Hartree): -363.88757
Internal energy at 298.15 K (Hartree): -363.879753
Enthalpy at 298.15 K (Hartree): -363.878809
Free energy at 298.15 K (Hartree): -363.921573
Heat capacity at 298.15 K (cal/mol K): 27.678
Atomization energy at 0 K (kcal/mol): -1666.689631869
Atomization energy at 298.15 K (kcal/mol): -1676.893555718
Atomization enthalpy at 298.15 K (kcal/mol): -1686.377099235
Atomization free energy at 298.15 K (kcal/mol): -1554.276414591