Molecule SMILES: N#CC1C=CCC11CN1
Rotational constants A, B, C (GHz): 2.19376, 1.77629, 1.15451
Dipole moment mu (Debye): 2.8363
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1069.223
Zero-point vibrational energy (Hartree): 0.13754
Internal energy at 0 K (Hartree): -380.866486
Internal energy at 298.15 K (Hartree): -380.858673
Enthalpy at 298.15 K (Hartree): -380.857728
Free energy at 298.15 K (Hartree): -380.899644
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1737.682862584
Atomization energy at 298.15 K (kcal/mol): -1747.8899239781
Atomization enthalpy at 298.15 K (kcal/mol): -1757.372212477
Atomization free energy at 298.15 K (kcal/mol): -1622.2456794351