Molecule SMILES: N#CC1CCC2(CC2)C1
Rotational constants A, B, C (GHz): 3.94911, 0.99441, 0.8801
Dipole moment mu (Debye): 4.2633
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1345.1058
Zero-point vibrational energy (Hartree): 0.172838
Internal energy at 0 K (Hartree): -366.034899
Internal energy at 298.15 K (Hartree): -366.026472
Enthalpy at 298.15 K (Hartree): -366.025528
Free energy at 298.15 K (Hartree): -366.068824
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1991.625087231
Atomization energy at 298.15 K (kcal/mol): -2004.1131438401
Atomization enthalpy at 298.15 K (kcal/mol): -2015.375047863
Atomization free energy at 298.15 K (kcal/mol): -1856.920867746