Molecule SMILES: CC(C)C#CCC#N
Rotational constants A, B, C (GHz): 4.34268, 0.8143, 0.7724
Dipole moment mu (Debye): 4.0072
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1512.6241
Zero-point vibrational energy (Hartree): 0.140287
Internal energy at 0 K (Hartree): -326.721209
Internal energy at 298.15 K (Hartree): -326.711708
Enthalpy at 298.15 K (Hartree): -326.710764
Free energy at 298.15 K (Hartree): -326.758846
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1698.972459883
Atomization energy at 298.15 K (kcal/mol): -1708.1202860851
Atomization enthalpy at 298.15 K (kcal/mol): -1717.603829602
Atomization free energy at 298.15 K (kcal/mol): -1589.0956339831