Molecule SMILES: CCC#CC1C2CCN12
Rotational constants A, B, C (GHz): 3.67141, 0.83496, 0.77898
Dipole moment mu (Debye): 2.0345
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1570.2597
Zero-point vibrational energy (Hartree): 0.170899
Internal energy at 0 K (Hartree): -365.942535
Internal energy at 298.15 K (Hartree): -365.933354
Enthalpy at 298.15 K (Hartree): -365.932409
Free energy at 298.15 K (Hartree): -365.978662
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1933.6658459551
Atomization energy at 298.15 K (kcal/mol): -1945.6807607781
Atomization enthalpy at 298.15 K (kcal/mol): -1956.942037292
Atomization free energy at 298.15 K (kcal/mol): -1800.3434012881