Molecule SMILES: N#CC1CCC2CC12
Rotational constants A, B, C (GHz): 4.11593, 1.66501, 1.37122
Dipole moment mu (Debye): 4.3
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 915.9564
Zero-point vibrational energy (Hartree): 0.145026
Internal energy at 0 K (Hartree): -326.747701
Internal energy at 298.15 K (Hartree): -326.740861
Enthalpy at 298.15 K (Hartree): -326.739917
Free energy at 298.15 K (Hartree): -326.778723
Heat capacity at 298.15 K (cal/mol K): 26.648
Atomization energy at 0 K (kcal/mol): -1715.596428311
Atomization energy at 298.15 K (kcal/mol): -1726.414055962
Atomization enthalpy at 298.15 K (kcal/mol): -1735.897599479
Atomization free energy at 298.15 K (kcal/mol): -1601.568630376