Molecule SMILES: CCC(CC#N)C#CC
Rotational constants A, B, C (GHz): 2.42387, 0.83476, 0.64366
Dipole moment mu (Debye): 4.3693
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1745.3165
Zero-point vibrational energy (Hartree): 0.168482
Internal energy at 0 K (Hartree): -366.016963
Internal energy at 298.15 K (Hartree): -366.00591
Enthalpy at 298.15 K (Hartree): -366.004966
Free energy at 298.15 K (Hartree): -366.055389
Heat capacity at 298.15 K (cal/mol K): 37.57
Atomization energy at 0 K (kcal/mol): -1980.370085807
Atomization energy at 298.15 K (kcal/mol): -1991.210303782
Atomization enthalpy at 298.15 K (kcal/mol): -2002.472207805
Atomization free energy at 298.15 K (kcal/mol): -1848.4902843311