Molecule SMILES: C#CC#CC12CN1CC2
Rotational constants A, B, C (GHz): 5.89445, 0.73672, 0.70084
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 97.24
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1588.8707
Zero-point vibrational energy (Hartree): 0.123365
Internal energy at 0 K (Hartree): -363.511648
Internal energy at 298.15 K (Hartree): -363.503343
Enthalpy at 298.15 K (Hartree): -363.502399
Free energy at 298.15 K (Hartree): -363.544863
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1663.9656153
Atomization energy at 298.15 K (kcal/mol): -1672.9760170311
Atomization enthalpy at 298.15 K (kcal/mol): -1681.865937034
Atomization free energy at 298.15 K (kcal/mol): -1555.5577879691