Molecule SMILES: C#CC12CN1CC2C#N
Rotational constants A, B, C (GHz): 2.50124, 1.42851, 1.10204
Dipole moment mu (Debye): 2.3943
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1102.7742
Zero-point vibrational energy (Hartree): 0.112205
Internal energy at 0 K (Hartree): -379.600485
Internal energy at 298.15 K (Hartree): -379.592515
Enthalpy at 298.15 K (Hartree): -379.591571
Free energy at 298.15 K (Hartree): -379.633151
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1571.107460989
Atomization energy at 298.15 K (kcal/mol): -1579.4388979821
Atomization enthalpy at 298.15 K (kcal/mol): -1587.73582198
Atomization free energy at 298.15 K (kcal/mol): -1468.732505184