Molecule SMILES: CC1CC2CN2C1C#C
Rotational constants A, B, C (GHz): 2.48673, 1.60156, 1.20599
Dipole moment mu (Debye): 1.7342
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1099.2072
Zero-point vibrational energy (Hartree): 0.171203
Internal energy at 0 K (Hartree): -365.95884
Internal energy at 298.15 K (Hartree): -365.950255
Enthalpy at 298.15 K (Hartree): -365.949311
Free energy at 298.15 K (Hartree): -365.991758
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1943.8973802001
Atomization energy at 298.15 K (kcal/mol): -1956.2862903871
Atomization enthalpy at 298.15 K (kcal/mol): -1967.54819441
Atomization free energy at 298.15 K (kcal/mol): -1808.5612591521