Molecule SMILES: N#CCC1CCC=CC1
Rotational constants A, B, C (GHz): 3.72577, 0.96168, 0.80942
Dipole moment mu (Debye): 4.0558
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1410.85
Zero-point vibrational energy (Hartree): 0.172939
Internal energy at 0 K (Hartree): -366.054122
Internal energy at 298.15 K (Hartree): -366.045617
Enthalpy at 298.15 K (Hartree): -366.044673
Free energy at 298.15 K (Hartree): -366.087634
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -2003.687692738
Atomization energy at 298.15 K (kcal/mol): -2016.126803645
Atomization enthalpy at 298.15 K (kcal/mol): -2027.388707668
Atomization free energy at 298.15 K (kcal/mol): -1868.724312036