Molecule SMILES: N#CC12CCCC1CO2
Rotational constants A, B, C (GHz): 2.725, 1.52014, 1.28533
Dipole moment mu (Debye): 4.6281
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1043.2433
Zero-point vibrational energy (Hartree): 0.149674
Internal energy at 0 K (Hartree): -401.963282
Internal energy at 298.15 K (Hartree): -401.955664
Enthalpy at 298.15 K (Hartree): -401.95472
Free energy at 298.15 K (Hartree): -401.995387
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1810.351542329
Atomization energy at 298.15 K (kcal/mol): -1821.5695207221
Atomization enthalpy at 298.15 K (kcal/mol): -1831.645432735
Atomization free energy at 298.15 K (kcal/mol): -1687.620194564