Molecule SMILES: CC1NC1C#CC1CC1
Rotational constants A, B, C (GHz): 3.88862, 0.71613, 0.65588
Dipole moment mu (Debye): 1.3354
Isotropic polarizability alpha (Bohr^3): 92.11
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1772.7172
Zero-point vibrational energy (Hartree): 0.170466
Internal energy at 0 K (Hartree): -365.948495
Internal energy at 298.15 K (Hartree): -365.938929
Enthalpy at 298.15 K (Hartree): -365.937985
Free energy at 298.15 K (Hartree): -365.984854
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -1937.405799595
Atomization energy at 298.15 K (kcal/mol): -1949.179123453
Atomization enthalpy at 298.15 K (kcal/mol): -1960.441027476
Atomization free energy at 298.15 K (kcal/mol): -1804.228937016