Molecule SMILES: C#CC1CC11C2CN1C2
Rotational constants A, B, C (GHz): 3.64075, 1.26377, 1.11667
Dipole moment mu (Debye): 1.4324
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1127.3765
Zero-point vibrational energy (Hartree): 0.147388
Internal energy at 0 K (Hartree): -364.675838
Internal energy at 298.15 K (Hartree): -364.668106
Enthalpy at 298.15 K (Hartree): -364.667162
Free energy at 298.15 K (Hartree): -364.707961
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1766.6536980961
Atomization energy at 298.15 K (kcal/mol): -1777.8007679721
Atomization enthalpy at 298.15 K (kcal/mol): -1787.876679985
Atomization free energy at 298.15 K (kcal/mol): -1644.1896691651