Molecule SMILES: N#CC1CCC11CCO1
Rotational constants A, B, C (GHz): 2.33358, 1.56877, 1.125
Dipole moment mu (Debye): 3.5328
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1114.5794
Zero-point vibrational energy (Hartree): 0.148336
Internal energy at 0 K (Hartree): -401.940222
Internal energy at 298.15 K (Hartree): -401.932054
Enthalpy at 298.15 K (Hartree): -401.93111
Free energy at 298.15 K (Hartree): -401.973424
Heat capacity at 298.15 K (cal/mol K): 30.475
Atomization energy at 0 K (kcal/mol): -1795.881184789
Atomization energy at 298.15 K (kcal/mol): -1806.7540332321
Atomization enthalpy at 298.15 K (kcal/mol): -1816.829945245
Atomization free energy at 298.15 K (kcal/mol): -1673.8382143971