Molecule SMILES: COCC#CCC#N
Rotational constants A, B, C (GHz): 8.54623, 0.6305, 0.61304
Dipole moment mu (Debye): 3.9868
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1765.6247
Zero-point vibrational energy (Hartree): 0.116639
Internal energy at 0 K (Hartree): -362.626673
Internal energy at 298.15 K (Hartree): -362.617442
Enthalpy at 298.15 K (Hartree): -362.616498
Free energy at 298.15 K (Hartree): -362.662709
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1503.31703621
Atomization energy at 298.15 K (kcal/mol): -1510.856556845
Atomization enthalpy at 298.15 K (kcal/mol): -1519.154108352
Atomization free energy at 298.15 K (kcal/mol): -1405.550506501