Molecule SMILES: COCCOCC#C
Rotational constants A, B, C (GHz): 3.54131, 1.04857, 0.96456
Dipole moment mu (Debye): 1.3764
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1270.6026
Zero-point vibrational energy (Hartree): 0.15062
Internal energy at 0 K (Hartree): -384.874689
Internal energy at 298.15 K (Hartree): -384.86508
Enthalpy at 298.15 K (Hartree): -384.864136
Free energy at 298.15 K (Hartree): -384.910346
Heat capacity at 298.15 K (cal/mol K): 32.93
Atomization energy at 0 K (kcal/mol): -1670.535007021
Atomization energy at 298.15 K (kcal/mol): -1680.502987486
Atomization enthalpy at 298.15 K (kcal/mol): -1690.579527008
Atomization free energy at 298.15 K (kcal/mol): -1552.5262919901