Molecule SMILES: CCC(C)CC#CC#N
Rotational constants A, B, C (GHz): 5.44781, 0.54233, 0.51953
Dipole moment mu (Debye): 5.5353
Isotropic polarizability alpha (Bohr^3): 94.72
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 2108.3084
Zero-point vibrational energy (Hartree): 0.169217
Internal energy at 0 K (Hartree): -366.017406
Internal energy at 298.15 K (Hartree): -366.006914
Enthalpy at 298.15 K (Hartree): -366.005969
Free energy at 298.15 K (Hartree): -366.053778
Heat capacity at 298.15 K (cal/mol K): 37.02
Atomization energy at 0 K (kcal/mol): -1980.6480722941
Atomization energy at 298.15 K (kcal/mol): -1991.8403228181
Atomization enthalpy at 298.15 K (kcal/mol): -2003.101599332
Atomization free energy at 298.15 K (kcal/mol): -1847.4793673321