Molecule SMILES: N#CC1OCC2CCC12
Rotational constants A, B, C (GHz): 2.30667, 1.80544, 1.33563
Dipole moment mu (Debye): 3.9906
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1006.9766
Zero-point vibrational energy (Hartree): 0.149924
Internal energy at 0 K (Hartree): -401.950437
Internal energy at 298.15 K (Hartree): -401.942761
Enthalpy at 298.15 K (Hartree): -401.941817
Free energy at 298.15 K (Hartree): -401.983389
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1802.291189224
Atomization energy at 298.15 K (kcal/mol): -1813.472772095
Atomization enthalpy at 298.15 K (kcal/mol): -1823.548684108
Atomization free energy at 298.15 K (kcal/mol): -1680.091341582