Molecule SMILES: CC1CN1CC#CC#N
Rotational constants A, B, C (GHz): 3.3508, 0.80724, 0.74871
Dipole moment mu (Debye): 3.94
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1529.4079
Zero-point vibrational energy (Hartree): 0.134923
Internal energy at 0 K (Hartree): -380.822567
Internal energy at 298.15 K (Hartree): -380.813302
Enthalpy at 298.15 K (Hartree): -380.812358
Free energy at 298.15 K (Hartree): -380.857414
Heat capacity at 298.15 K (cal/mol K): 32.974
Atomization energy at 0 K (kcal/mol): -1710.123294813
Atomization energy at 298.15 K (kcal/mol): -1719.4192131391
Atomization enthalpy at 298.15 K (kcal/mol): -1728.902129147
Atomization free energy at 298.15 K (kcal/mol): -1595.745974365