Molecule SMILES: C#CC1NC1C1CCC1
Rotational constants A, B, C (GHz): 2.9661, 1.04613, 0.86814
Dipole moment mu (Debye): 1.5707
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1386.7162
Zero-point vibrational energy (Hartree): 0.170791
Internal energy at 0 K (Hartree): -365.938457
Internal energy at 298.15 K (Hartree): -365.929568
Enthalpy at 298.15 K (Hartree): -365.928624
Free energy at 298.15 K (Hartree): -365.972709
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1931.106864253
Atomization energy at 298.15 K (kcal/mol): -1943.3050117041
Atomization enthalpy at 298.15 K (kcal/mol): -1954.566915727
Atomization free energy at 298.15 K (kcal/mol): -1796.607840211