Molecule SMILES: C#CC1(CC2CC2)CN1
Rotational constants A, B, C (GHz): 2.60423, 1.18478, 0.91189
Dipole moment mu (Debye): 1.0542
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1333.5547
Zero-point vibrational energy (Hartree): 0.169987
Internal energy at 0 K (Hartree): -365.937399
Internal energy at 298.15 K (Hartree): -365.928162
Enthalpy at 298.15 K (Hartree): -365.927217
Free energy at 298.15 K (Hartree): -365.971781
Heat capacity at 298.15 K (cal/mol K): 35.065
Atomization energy at 0 K (kcal/mol): -1930.4429597311
Atomization energy at 298.15 K (kcal/mol): -1942.4227340501
Atomization enthalpy at 298.15 K (kcal/mol): -1953.684010564
Atomization free energy at 298.15 K (kcal/mol): -1796.0255118591