Molecule SMILES: CCC1CC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.27602, 1.43651, 1.07677
Dipole moment mu (Debye): 1.4521
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1209.3791
Zero-point vibrational energy (Hartree): 0.169945
Internal energy at 0 K (Hartree): -365.931729
Internal energy at 298.15 K (Hartree): -365.922708
Enthalpy at 298.15 K (Hartree): -365.921764
Free energy at 298.15 K (Hartree): -365.965394
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1926.8849837011
Atomization energy at 298.15 K (kcal/mol): -1939.0002999641
Atomization enthalpy at 298.15 K (kcal/mol): -1950.262203987
Atomization free energy at 298.15 K (kcal/mol): -1792.0176118761