Molecule SMILES: CCC1CN2CC12C#C
Rotational constants A, B, C (GHz): 2.58607, 1.20582, 0.95777
Dipole moment mu (Debye): 1.8609
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1310.8619
Zero-point vibrational energy (Hartree): 0.169721
Internal energy at 0 K (Hartree): -365.93793
Internal energy at 298.15 K (Hartree): -365.92879
Enthalpy at 298.15 K (Hartree): -365.927846
Free energy at 298.15 K (Hartree): -365.971803
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1930.77616701
Atomization energy at 298.15 K (kcal/mol): -1942.816809702
Atomization enthalpy at 298.15 K (kcal/mol): -1954.078713725
Atomization free energy at 298.15 K (kcal/mol): -1796.0393170571